GENERAL INFO

Title: 000292332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O2S
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: -1230.62095032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9885 4.1262 -0.2370 4.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9719 -121.3285 -117.8197 21.9899 -0.6292 10.4788

JOB |

Energies

Energy Value Units
SCF Done: -1230.62093994 Eh
Zero-point correction 0.224977 Eh
Thermal correction to Energy 0.243674 Eh
Thermal correction to Enthalpy 0.244618 Eh
Thermal correction to Gibbs Free Energy 0.174438 Eh
Sum of electronic and zero-point Energies -1230.395963 Eh
Sum of electronic and thermal Energies -1230.377266 Eh
Sum of electronic and thermal Enthalpies -1230.376322 Eh
Sum of electronic and thermal Free Energies -1230.446501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1386 -3.0713 2.6514 4.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5867 -106.6914 -129.2569 -16.4236 12.3721 3.4941

Report data Creative Commons License
This HTML file Creative Commons License