GENERAL INFO
Title:
000112769
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87909
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 15 Br 1 N 2 O 5 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:
-1704.47963857
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0792
-3.6580
2.3011
4.3223
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-172.2656
-186.0595
-186.9639
-20.2028
13.9196
0.6232
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1704.47966523
Eh
Zero-point correction
0.315429
Eh
Thermal correction to Energy
0.342462
Eh
Thermal correction to Enthalpy
0.343407
Eh
Thermal correction to Gibbs Free Energy
0.256779
Eh
Sum of electronic and zero-point Energies
-1704.164236
Eh
Sum of electronic and thermal Energies
-1704.137203
Eh
Sum of electronic and thermal Enthalpies
-1704.136259
Eh
Sum of electronic and thermal Free Energies
-1704.222886
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.8417
23.1567
35.5425
37.8222
51.2341
75.3203
84.5428
105.0443
109.6012
131.7089
140.6562
144.6782
147.9487
169.3640
181.4189
184.9630
208.0949
212.0737
219.2532
240.7843
254.5813
261.3021
270.9950
289.0810
307.9566
320.2789
349.0195
354.0511
381.6858
392.1935
408.0594
423.2701
427.8782
435.5673
448.8814
452.3114
485.9642
489.9708
500.6000
510.5345
526.5727
537.7368
548.3402
550.7967
562.7031
604.6461
612.7475
651.4175
664.0557
673.8701
705.5319
723.2536
730.4280
745.6243
750.7280
775.0756
788.8656
808.3012
812.5247
831.9523
856.9246
859.2206
875.1137
881.6713
888.7584
911.9682
933.2199
939.0426
959.4193
977.2509
988.8193
991.0333
997.7221
1014.4182
1020.9611
1038.5699
1049.8866
1051.2366
1056.2606
1088.2379
1111.6050
1131.1985
1170.1302
1173.3639
1182.7269
1246.2614
1252.5945
1257.7716
1288.8595
1302.1518
1320.1260
1343.2156
1349.7845
1365.8282
1385.8700
1395.4842
1405.0294
1410.4068
1414.2827
1447.4770
1455.2863
1462.4606
1463.0154
1470.7855
1474.4626
1512.6122
1524.2174
1551.5606
1562.7904
1572.0888
1593.6120
1594.3185
1607.9906
1621.7272
3002.7688
3004.6314
3088.4004
3104.1458
3135.9040
3139.6930
3152.7998
3155.1992
3165.8609
3170.2995
3173.4901
3179.3874
3218.5386
3481.8625
3594.1688
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1573
3.4814
2.5559
4.3217
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-174.8456
-186.6342
-186.3406
-19.2341
-14.7128
-0.2428
Report data
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