GENERAL INFO
Title:
000108896
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85683
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 23 N 5 O 7 S 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2124.22736860
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.2043
4.5751
0.7207
9.4214
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-200.6115
-229.9802
-216.4088
-19.9530
-4.2046
-3.1280
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2124.22734352
Eh
Zero-point correction
0.436414
Eh
Thermal correction to Energy
0.473562
Eh
Thermal correction to Enthalpy
0.474506
Eh
Thermal correction to Gibbs Free Energy
0.358592
Eh
Sum of electronic and zero-point Energies
-2123.790930
Eh
Sum of electronic and thermal Energies
-2123.753782
Eh
Sum of electronic and thermal Enthalpies
-2123.752838
Eh
Sum of electronic and thermal Free Energies
-2123.868752
Eh
IR spectrum
Selected frequency:
.... select ....
Base
2.9852
9.5679
15.2879
20.6969
23.7361
27.4342
33.1854
40.1150
47.5418
52.7138
62.1520
69.5086
76.4803
80.6992
103.1281
112.2906
119.9701
128.1921
130.0465
138.5784
154.2196
159.3000
167.2735
179.2458
186.5157
195.0595
205.1725
216.0990
235.3231
237.1873
243.3380
258.3390
270.4624
279.2002
298.5006
303.8350
309.9192
323.6828
354.4903
363.2058
369.3613
380.6930
392.1936
403.0313
414.2819
428.2197
437.6335
441.5940
456.6315
476.2049
481.1264
508.0954
518.1914
519.2775
534.7801
537.0474
548.7247
564.3557
571.9631
599.4935
612.7389
616.1852
621.1303
639.9179
677.7170
688.0452
726.8417
730.7504
745.8030
757.5090
782.8742
813.5366
814.5704
817.7251
834.9117
836.0032
847.2390
848.8747
859.9016
863.4049
869.3542
884.1789
889.4322
895.6942
902.4330
967.5466
971.7452
972.1134
984.6516
986.2456
987.5766
993.6994
994.5483
1000.4222
1006.9206
1010.4204
1019.0102
1039.8200
1050.6308
1052.9968
1101.0331
1103.9449
1105.3225
1111.7840
1115.1358
1128.9251
1145.8325
1147.2714
1153.1522
1156.1007
1167.8217
1169.0939
1185.4668
1188.6497
1216.9478
1226.8650
1232.9701
1270.8204
1277.8872
1282.5444
1288.6181
1305.4028
1343.0782
1375.9946
1382.7809
1384.7116
1395.5073
1404.8282
1412.0943
1416.2719
1429.9837
1432.7218
1433.4178
1437.6912
1451.1256
1453.0075
1466.2722
1466.4908
1468.1829
1468.5071
1473.5214
1497.8691
1524.7391
1567.4891
1576.2509
1590.7687
1594.0626
1601.7008
1607.4353
1627.1378
1632.3294
2949.5916
2953.5992
2963.1983
2992.8191
3039.6413
3052.5727
3074.1844
3123.6017
3130.4769
3131.0207
3157.0560
3158.0624
3159.5113
3160.7042
3170.8172
3176.4640
3176.5591
3177.9063
3178.9717
3180.0047
3195.7291
3350.1878
3480.4560
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.2258
-4.4743
-1.0400
9.4215
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-194.6597
-229.3095
-216.9085
18.0906
5.2186
-4.0102
Report data
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