GENERAL INFO
Title:
000112318
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88107
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 22 N 4 O 5 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:
-1842.54167741
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.4021
1.1137
-1.0030
11.5002
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-187.4580
-179.8608
-199.7662
-14.9352
-19.5192
-2.1056
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1842.54166760
Eh
Zero-point correction
0.401438
Eh
Thermal correction to Energy
0.433748
Eh
Thermal correction to Enthalpy
0.434692
Eh
Thermal correction to Gibbs Free Energy
0.332627
Eh
Sum of electronic and zero-point Energies
-1842.140230
Eh
Sum of electronic and thermal Energies
-1842.107920
Eh
Sum of electronic and thermal Enthalpies
-1842.106976
Eh
Sum of electronic and thermal Free Energies
-1842.209040
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.8997
15.0047
16.8134
21.7957
29.8097
37.4195
43.2570
51.6985
57.3283
81.2801
101.5654
109.4606
115.1796
117.2838
119.7807
129.6525
142.4731
148.3686
165.1491
172.2134
195.6856
202.6195
208.9008
218.3910
225.8769
246.0708
248.5745
253.2881
270.5594
278.8301
291.0080
311.2708
335.4511
354.5742
367.2109
374.6379
380.1753
411.1997
413.4110
421.7471
425.2028
442.3649
447.4171
469.9355
480.2469
492.6191
520.7856
535.5047
538.9718
561.8880
603.9417
614.1401
627.4364
642.9832
659.5637
673.1321
700.2778
729.6696
731.5327
738.6619
756.0552
771.8734
808.3947
815.2852
831.3815
834.1572
845.5733
849.6386
864.0922
879.1071
898.6156
906.7467
917.2806
928.4008
959.1223
962.2114
966.5305
980.2047
983.3815
986.1423
989.6532
997.4983
1010.8842
1031.3428
1038.8783
1049.6746
1051.2861
1099.7344
1104.1280
1112.0791
1113.0208
1117.8795
1130.1564
1134.8265
1143.0951
1151.0258
1154.3766
1185.2164
1199.8757
1221.4607
1223.7732
1241.1345
1265.1148
1275.5921
1281.7487
1289.5152
1311.7592
1338.6544
1364.2575
1370.9029
1382.1240
1394.0293
1399.9322
1401.9119
1402.7985
1404.7892
1437.3578
1442.7373
1448.3322
1452.0461
1453.8478
1460.9455
1462.1168
1470.6174
1474.7017
1477.1111
1482.1479
1490.9193
1537.0780
1560.9871
1574.3261
1589.2208
1603.3135
1614.3523
2965.5848
2990.8447
2991.5737
2999.5194
3026.8241
3073.7371
3093.9822
3097.0887
3097.9606
3109.2855
3119.4628
3151.7902
3155.8360
3157.2917
3158.5538
3159.6170
3175.1069
3177.0561
3178.4490
3179.4670
3179.8338
3480.4145
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.3489
-1.2714
1.3543
11.4999
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-176.5093
-179.4894
-201.0728
13.9495
17.7798
-1.3595
Report data
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