GENERAL INFO
Title:
000109403
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85401
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 28 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:
-1283.08686390
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.3230
4.2774
2.8660
6.7230
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.7126
-143.6834
-141.7618
7.0444
4.5221
-10.7846
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1283.08677197
Eh
Zero-point correction
0.415558
Eh
Thermal correction to Energy
0.438825
Eh
Thermal correction to Enthalpy
0.439769
Eh
Thermal correction to Gibbs Free Energy
0.363446
Eh
Sum of electronic and zero-point Energies
-1282.671214
Eh
Sum of electronic and thermal Energies
-1282.647947
Eh
Sum of electronic and thermal Enthalpies
-1282.647003
Eh
Sum of electronic and thermal Free Energies
-1282.723326
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-27.5855
-13.1629
20.6517
35.5820
38.9680
69.1161
79.1674
95.6966
106.4806
124.2293
139.7422
151.5655
176.2957
199.6628
211.0318
213.1779
228.2048
231.5353
239.7544
260.3204
267.9146
278.4246
285.1592
297.5066
326.5887
334.8028
350.1341
367.3637
379.0188
390.6445
406.0377
417.4713
422.1702
429.0606
458.7962
480.5276
507.4240
523.8478
536.3205
580.7495
621.0737
707.2109
731.5029
759.1740
766.3523
779.6108
805.2085
818.7941
826.7779
832.6120
850.0183
859.6867
885.7730
899.5361
923.5130
932.8193
943.1891
961.7875
962.2281
978.2366
979.9445
990.0100
993.2457
993.3841
1016.3304
1039.5309
1047.7885
1048.9746
1074.0143
1089.1405
1098.4227
1116.8058
1126.0616
1143.9250
1182.6895
1186.0698
1194.0296
1217.3347
1218.9937
1236.0088
1245.6045
1280.0840
1294.5100
1301.9707
1310.9244
1324.9037
1326.6704
1346.2123
1353.1904
1368.7119
1369.7380
1374.9456
1379.9011
1385.8219
1389.6522
1391.9525
1398.9889
1451.6289
1457.6795
1462.1093
1467.4676
1470.4263
1470.4626
1471.5143
1473.4805
1475.4274
1478.2425
1482.9795
1489.5290
1494.6366
1592.5139
1593.9116
1658.4376
2884.4702
2925.5631
2951.3301
2954.3859
2959.3542
2963.2513
2965.0122
2980.9217
2991.3928
3012.7931
3016.3158
3024.3820
3027.6286
3050.9381
3052.5701
3056.7393
3060.8936
3063.6647
3064.0432
3077.1344
3092.7252
3134.2905
3136.5581
3157.9430
3162.5644
3377.3240
3384.1595
3547.4836
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9820
2.8151
-4.6281
6.7231
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.2537
-135.5239
-147.4288
-5.5215
10.5814
7.2823
Report data
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