GENERAL INFO
Title:
000055522
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37080
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 27 N 1 O 4 S 2
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:
-1852.33517706
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7980
2.4020
1.2552
3.2524
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.8885
-150.7051
-177.4670
-2.7994
7.9631
-6.2351
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1852.33507771
Eh
Zero-point correction
0.420751
Eh
Thermal correction to Energy
0.450190
Eh
Thermal correction to Enthalpy
0.451134
Eh
Thermal correction to Gibbs Free Energy
0.353832
Eh
Sum of electronic and zero-point Energies
-1851.914327
Eh
Sum of electronic and thermal Energies
-1851.884888
Eh
Sum of electronic and thermal Enthalpies
-1851.883944
Eh
Sum of electronic and thermal Free Energies
-1851.981246
Eh
IR spectrum
Selected frequency:
.... select ....
Base
3.7090
13.1227
17.8047
26.6038
33.7794
43.2035
44.4364
54.2712
65.4834
68.5061
85.7166
97.2269
105.2885
116.6663
122.3639
125.3404
135.8686
175.8256
191.3158
195.5980
200.0619
214.7571
220.1345
236.3003
250.5785
253.6580
276.2847
282.1744
303.6007
324.3434
325.6469
345.0248
351.9072
374.5927
392.1386
432.1606
433.0748
451.1275
457.4981
483.2949
515.9286
525.8955
539.3826
581.3318
613.4581
649.9044
674.7184
699.9966
721.7158
725.6506
729.6435
732.8028
750.3796
773.3020
803.8441
822.9645
849.0104
885.4254
886.4626
888.9489
899.4235
913.1123
914.7545
937.0616
952.1585
965.4519
985.8940
990.4584
1006.3081
1007.9830
1040.9841
1051.4252
1065.7736
1067.1022
1080.6186
1102.0665
1118.4882
1121.3328
1128.9064
1139.3107
1142.9306
1166.0673
1189.7576
1192.5392
1222.6693
1235.4725
1238.4026
1242.2502
1255.1463
1272.3421
1272.9011
1285.8649
1288.0879
1290.6108
1294.8402
1295.5338
1340.1941
1354.6040
1368.3631
1381.3313
1390.4308
1395.6217
1400.6099
1416.4309
1451.2149
1453.9836
1463.3048
1463.9013
1464.9410
1465.5353
1465.9155
1470.0824
1470.8823
1470.8986
1476.6579
1478.6027
1480.1752
1484.4470
1485.6826
1489.4725
1603.8537
1619.7408
1640.6668
2954.7916
2959.4029
2969.2740
2972.8421
2973.9567
2985.8367
2989.8403
2991.9053
2993.3042
2993.5081
2995.9798
3007.3561
3030.9534
3037.0323
3051.8540
3067.1429
3069.8812
3072.3450
3081.9028
3088.2743
3088.4812
3097.8905
3102.4111
3128.1874
3135.9420
3153.0475
3172.0541
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9491
-2.5189
0.6613
3.2529
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.7975
-153.3848
-172.8264
-1.3634
-8.4037
10.1697
Report data
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