GENERAL INFO
Title:
000059227
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37835
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 25 N 1 O 1 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:
-1265.77135716
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7699
-0.3566
0.6724
1.9266
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.4567
-130.1809
-146.3657
-3.2537
3.4376
1.7407
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1265.77124720
Eh
Zero-point correction
0.395415
Eh
Thermal correction to Energy
0.417472
Eh
Thermal correction to Enthalpy
0.418416
Eh
Thermal correction to Gibbs Free Energy
0.340510
Eh
Sum of electronic and zero-point Energies
-1265.375832
Eh
Sum of electronic and thermal Energies
-1265.353775
Eh
Sum of electronic and thermal Enthalpies
-1265.352831
Eh
Sum of electronic and thermal Free Energies
-1265.430737
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.6328
19.3719
24.3647
34.0926
44.9864
71.0296
79.3723
87.4751
110.7014
124.5295
162.2458
179.0523
210.0605
217.8328
225.1256
241.1268
274.2491
279.5587
307.0467
327.0481
357.9604
364.9492
370.9774
420.4242
435.0004
467.6478
483.2205
497.6896
508.5518
515.2244
540.3148
560.3218
563.8978
593.3306
618.2330
634.4180
674.1875
689.1111
705.3801
707.6573
754.7594
765.4604
774.6762
802.7722
806.8154
820.3727
824.6897
853.0374
859.9498
883.1430
893.1392
901.1080
906.0126
921.5441
950.3751
955.8241
980.1908
992.7060
1029.0498
1035.1339
1052.9533
1065.0987
1068.6606
1082.0822
1084.9353
1104.3017
1111.3236
1128.9770
1139.5942
1158.0028
1167.3090
1171.2146
1182.8943
1205.0147
1212.9708
1217.1270
1236.6095
1239.8360
1245.2089
1250.6318
1258.1164
1262.0878
1287.4638
1300.1771
1309.8254
1311.0366
1315.9871
1335.7122
1340.3290
1345.7735
1351.2299
1367.4230
1384.4492
1394.6184
1397.5907
1448.7344
1452.5698
1459.3191
1461.8227
1470.4113
1474.5715
1477.0052
1479.9536
1481.6489
1489.3906
1497.6349
1500.9151
1555.8540
1598.8826
1619.5260
2828.4007
2836.1765
2963.4794
2969.5293
2973.9629
2980.3496
2981.8532
2989.2349
3021.5468
3026.5428
3034.3343
3037.5331
3038.7268
3045.7801
3056.3186
3071.3415
3077.1264
3080.8066
3111.7440
3123.0250
3154.9418
3160.5920
3180.9092
3237.4001
3582.5767
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7846
-0.3188
-0.6520
1.9265
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.1611
-129.9268
-146.5857
3.2301
3.5137
-0.5028
Report data
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