GENERAL INFO
Title:
000259719
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192657
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C21H24O10S
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:
-1962.97056028
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0016
2.1271
-0.4608
2.9569
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.8088
-184.3918
-197.9801
0.0303
10.7386
-11.8009
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1962.97051450
Eh
Zero-point correction
0.421462
Eh
Thermal correction to Energy
0.455839
Eh
Thermal correction to Enthalpy
0.456783
Eh
Thermal correction to Gibbs Free Energy
0.348044
Eh
Sum of electronic and zero-point Energies
-1962.549052
Eh
Sum of electronic and thermal Energies
-1962.514676
Eh
Sum of electronic and thermal Enthalpies
-1962.513732
Eh
Sum of electronic and thermal Free Energies
-1962.622470
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.2626
16.5724
21.9160
24.3104
30.6010
38.6364
42.8465
49.3755
51.0649
54.7893
58.6522
60.3934
64.8593
68.5046
74.5216
85.9175
108.6049
111.1054
117.1195
127.2980
140.6777
145.4532
152.3114
161.1917
169.9912
189.3580
197.2641
222.0891
232.7879
258.2946
276.2322
283.4945
296.1670
309.9422
344.5185
368.7057
381.3820
398.1585
402.0960
427.0467
430.8540
431.3472
447.6196
469.0671
506.4773
521.2509
528.9163
556.2607
560.6562
562.4606
565.5727
601.3596
609.9308
612.0956
622.6321
631.0063
632.7334
665.6306
674.6851
692.7700
707.6303
738.4091
782.4544
783.5538
806.1263
832.2448
846.8755
856.6235
868.2076
876.3532
910.0638
926.6214
945.8673
957.5577
965.4600
968.9995
988.0744
989.9318
992.5265
995.6838
998.9023
1005.0601
1007.1105
1016.7591
1025.9921
1041.8212
1042.6035
1043.4129
1045.0838
1048.8597
1070.7758
1079.4850
1089.0958
1134.9101
1147.3622
1176.1987
1181.4924
1185.4548
1187.6966
1189.5998
1204.9154
1213.1767
1231.2098
1234.8575
1256.3380
1265.8021
1279.8727
1288.6439
1297.2068
1320.6315
1329.4202
1335.5294
1342.1398
1351.8702
1364.4684
1382.6153
1383.8492
1384.2421
1386.6349
1388.4664
1436.1013
1449.3980
1451.9830
1452.3874
1453.0535
1453.5780
1454.2237
1455.1803
1455.4896
1459.8481
1476.1866
1579.0597
1605.2001
1611.6224
1653.6460
1658.9359
1665.4308
1671.2977
2946.5490
2997.8333
2998.7159
3005.0272
3005.2742
3007.8663
3028.6816
3034.7403
3039.5708
3056.6117
3093.8318
3098.2209
3099.9800
3100.2359
3115.3345
3133.8085
3140.0224
3141.9650
3142.6322
3142.8093
3145.1757
3151.9066
3163.0026
3173.3876
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9096
-2.2398
0.2994
2.9585
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-158.5397
-185.8420
-198.4465
3.5161
-3.5703
-13.1352
Report data
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