GENERAL INFO
Title:
000053635
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35209
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 16 N 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:
-1049.66874743
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8699
-2.6688
0.9574
2.9657
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.5284
-92.1159
-111.3631
-10.3565
10.3905
6.2996
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1049.66872661
Eh
Zero-point correction
0.268309
Eh
Thermal correction to Energy
0.284190
Eh
Thermal correction to Enthalpy
0.285134
Eh
Thermal correction to Gibbs Free Energy
0.223723
Eh
Sum of electronic and zero-point Energies
-1049.400418
Eh
Sum of electronic and thermal Energies
-1049.384537
Eh
Sum of electronic and thermal Enthalpies
-1049.383593
Eh
Sum of electronic and thermal Free Energies
-1049.445004
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.7011
41.7323
59.4427
76.6431
91.8535
137.5450
151.2355
182.1681
211.2411
223.3186
255.2491
290.7539
313.9457
324.0789
356.2470
390.0038
428.3877
446.8799
475.0341
512.0701
521.2091
558.0216
592.3632
593.3061
639.4040
645.5389
654.3027
703.6242
752.8108
765.2913
779.4052
799.9218
809.6138
829.0201
856.3341
878.1695
896.5360
931.3975
941.0601
941.5600
962.6599
964.2658
984.8138
992.1867
1054.5624
1065.9936
1078.2400
1096.6568
1102.8758
1142.4632
1177.9795
1187.1991
1199.7151
1234.7054
1239.6608
1253.8556
1283.9030
1288.9495
1303.4426
1313.3640
1337.4407
1355.0591
1384.4526
1386.2194
1411.9771
1438.8786
1444.5416
1445.3822
1448.7476
1454.3286
1460.4001
1466.1244
1476.8670
1544.2749
1568.1172
1620.7240
1667.3105
2814.9374
2859.0118
2977.2442
2985.3053
3005.0280
3039.1484
3042.9959
3116.4251
3127.4931
3129.9612
3131.5014
3156.6238
3160.7895
3227.2498
3469.5833
3610.9782
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2959
2.2993
1.3524
2.9657
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.1492
-86.3539
-113.6470
-5.7064
-11.3383
-1.0837
Report data
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