GENERAL INFO
Title:
000108621
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85866
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 22 N 2 O 2 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:
-1317.53938050
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4891
-6.0527
4.5043
8.3126
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.4444
-135.7446
-132.1371
-12.9473
8.6977
6.6000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1317.53932337
Eh
Zero-point correction
0.355122
Eh
Thermal correction to Energy
0.378323
Eh
Thermal correction to Enthalpy
0.379267
Eh
Thermal correction to Gibbs Free Energy
0.299776
Eh
Sum of electronic and zero-point Energies
-1317.184202
Eh
Sum of electronic and thermal Energies
-1317.161001
Eh
Sum of electronic and thermal Enthalpies
-1317.160056
Eh
Sum of electronic and thermal Free Energies
-1317.239548
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.9404
22.0149
24.1391
43.2906
56.1898
59.0224
66.9541
96.5378
106.4151
148.2046
161.3907
179.4160
191.8162
204.1461
213.5913
218.4988
237.1071
243.5864
248.9478
268.4211
291.5260
300.1525
318.8710
370.5908
373.0436
386.0594
405.7325
420.2495
427.9721
440.1379
468.6899
507.9899
512.7763
528.4395
535.8889
612.3244
616.5789
651.2826
692.1790
694.6676
732.6944
751.8073
786.5461
792.2591
807.9725
811.8858
829.1231
857.1768
868.1526
875.0340
911.6545
930.6667
954.1036
956.1780
975.2114
977.7676
981.0647
984.5037
995.0060
1006.4615
1017.4606
1034.5683
1060.8270
1074.6835
1080.2549
1086.9481
1093.3116
1110.0723
1124.8258
1172.2403
1173.6046
1174.6142
1181.1574
1198.7069
1202.4384
1207.5132
1241.1179
1278.8872
1281.8592
1331.7632
1334.8151
1347.6445
1378.6676
1383.4564
1386.4812
1399.4751
1406.2444
1417.8782
1422.6095
1448.0179
1454.5893
1456.6737
1462.9872
1467.0483
1469.9496
1470.9802
1476.7545
1480.9655
1488.4824
1502.8292
1571.6747
1578.2151
1607.4850
1619.4423
2912.1552
2916.8956
2965.1992
2981.9796
2985.6538
3024.2209
3038.2392
3039.3754
3040.0893
3076.1172
3091.4002
3095.7632
3097.3496
3120.7117
3123.6574
3129.3002
3147.3669
3148.5218
3152.8145
3156.5865
3166.9967
3169.7292
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6448
6.8266
3.9365
8.3123
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-152.3907
-137.7356
-131.0995
-14.0375
-7.1865
-6.5182
Report data
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