GENERAL INFO
Title:
000289643
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183233
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C13H14ClN5O3
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:
-1461.94437610
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.9609
-5.5009
3.2323
7.5098
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.0535
-128.6645
-137.7925
-1.0041
16.8615
-8.2017
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1461.94439709
Eh
Zero-point correction
0.268773
Eh
Thermal correction to Energy
0.288692
Eh
Thermal correction to Enthalpy
0.289636
Eh
Thermal correction to Gibbs Free Energy
0.217504
Eh
Sum of electronic and zero-point Energies
-1461.675624
Eh
Sum of electronic and thermal Energies
-1461.655705
Eh
Sum of electronic and thermal Enthalpies
-1461.654761
Eh
Sum of electronic and thermal Free Energies
-1461.726893
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.1233
31.6247
33.6425
56.2931
61.4966
69.5681
102.2487
110.4681
114.8372
147.7010
153.2030
164.5148
187.3406
210.4716
238.6654
266.6522
277.7145
285.7475
338.0546
368.6257
380.9098
411.1414
450.5840
491.4478
534.0261
543.5229
553.2396
563.1965
595.6824
623.0124
627.7756
637.2839
653.1604
664.3023
680.5391
709.8054
743.9527
791.5523
799.6473
808.4398
863.9011
873.9575
898.1997
903.9893
915.2563
921.0359
939.5644
985.3132
1000.3280
1012.7755
1042.9755
1046.2944
1071.5939
1082.2509
1103.6589
1112.9236
1158.9026
1175.2465
1178.0335
1183.4644
1189.7357
1220.1409
1247.0629
1248.7243
1273.3099
1275.5984
1288.1090
1299.6669
1307.5198
1324.3799
1355.1334
1363.4586
1364.4530
1375.4642
1381.0380
1398.6926
1406.0608
1445.6618
1446.7003
1448.9708
1455.0822
1456.6039
1465.5493
1494.7959
1503.8150
1561.5686
1646.1451
1669.4309
2972.6032
2999.8636
3006.3745
3032.4040
3034.2631
3047.7554
3078.3569
3080.8418
3096.1537
3109.9977
3111.7268
3140.8053
3186.5978
3194.0859
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.1591
-5.2545
-3.3889
7.5095
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.7300
-126.9127
-136.0258
4.4886
15.7379
6.8833
Report data
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