GENERAL INFO

Title: 000229999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O3S
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: -1196.57961693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5110 5.1842 1.0237 5.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0955 -119.3064 -113.3320 6.3964 -1.9239 -0.5818

JOB |

Energies

Energy Value Units
SCF Done: -1196.57961812 Eh
Zero-point correction 0.224621 Eh
Thermal correction to Energy 0.240365 Eh
Thermal correction to Enthalpy 0.241309 Eh
Thermal correction to Gibbs Free Energy 0.179814 Eh
Sum of electronic and zero-point Energies -1196.354997 Eh
Sum of electronic and thermal Energies -1196.339253 Eh
Sum of electronic and thermal Enthalpies -1196.338309 Eh
Sum of electronic and thermal Free Energies -1196.399804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5260 -5.2770 -0.2526 5.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9601 -120.6411 -113.2391 -6.5131 2.8521 0.6197

Report data Creative Commons License
This HTML file Creative Commons License