GENERAL INFO

Title: 000267102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N4O2S
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: -1191.64513881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6357 -0.5997 0.0004 4.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6503 -112.6289 -113.5325 3.5315 0.0007 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1191.64512872 Eh
Zero-point correction 0.202695 Eh
Thermal correction to Energy 0.218710 Eh
Thermal correction to Enthalpy 0.219655 Eh
Thermal correction to Gibbs Free Energy 0.158243 Eh
Sum of electronic and zero-point Energies -1191.442434 Eh
Sum of electronic and thermal Energies -1191.426418 Eh
Sum of electronic and thermal Enthalpies -1191.425474 Eh
Sum of electronic and thermal Free Energies -1191.486886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6038 -0.8066 0.0004 4.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3128 -112.1547 -113.5323 4.2415 0.0024 0.0015

Report data Creative Commons License
This HTML file Creative Commons License