GENERAL INFO
Title:
000124870
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90574
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 19 N 3 O 3 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:
-1445.56859081
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8028
2.3886
-5.5319
6.0788
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.5529
-151.9541
-149.3187
10.4752
-5.8979
-6.6307
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1445.56856553
Eh
Zero-point correction
0.330532
Eh
Thermal correction to Energy
0.354005
Eh
Thermal correction to Enthalpy
0.354949
Eh
Thermal correction to Gibbs Free Energy
0.277630
Eh
Sum of electronic and zero-point Energies
-1445.238034
Eh
Sum of electronic and thermal Energies
-1445.214561
Eh
Sum of electronic and thermal Enthalpies
-1445.213616
Eh
Sum of electronic and thermal Free Energies
-1445.290936
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.7816
40.8277
43.5553
56.9172
65.9609
73.0940
82.4078
111.3195
122.0603
130.4443
164.8377
172.8095
198.7480
204.1315
212.8700
225.4591
245.4017
250.2344
265.5209
280.1398
293.0774
307.4205
319.4026
332.4658
342.4582
359.2611
370.3052
388.0118
428.3847
446.5147
455.7686
478.3337
483.9909
508.3088
527.9533
533.1894
579.2656
589.2546
611.9962
639.0653
675.1777
712.9028
724.6511
750.3984
753.6902
778.5099
781.6528
798.7584
823.7880
846.3230
879.0222
896.2023
909.0555
935.3514
954.2321
963.6897
969.6651
976.5228
999.5144
1006.9067
1009.7863
1027.6629
1038.8914
1051.8715
1058.6108
1080.9367
1092.6243
1103.6572
1117.2835
1132.3350
1134.4458
1155.5560
1168.7503
1180.5506
1184.2789
1210.3655
1236.9114
1258.1396
1266.9823
1276.0934
1295.1406
1301.8195
1357.6402
1366.0982
1376.1786
1419.7114
1419.7373
1425.3308
1426.8239
1430.8975
1448.3654
1455.6863
1460.6007
1461.4791
1467.3274
1471.6420
1484.3379
1488.5028
1490.2309
1559.8825
1568.3957
1594.4631
1603.8367
1641.0109
2839.0515
2853.1079
2878.3633
2950.4410
3013.1355
3014.4376
3043.2820
3047.3240
3065.1899
3075.7348
3116.4252
3138.1903
3140.0927
3151.5786
3158.8408
3161.3381
3174.5158
3178.1599
3184.7437
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4121
2.3451
5.4265
6.0778
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-129.3030
-150.5319
-148.1313
-12.0851
-6.3619
7.3245
Report data
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