GENERAL INFO

Title: 000295821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4OS
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: -1155.74615818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3050 1.6662 -0.0669 1.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9548 -98.7756 -118.1120 21.5932 -0.8449 -0.5939

JOB |

Energies

Energy Value Units
SCF Done: -1155.74612709 Eh
Zero-point correction 0.225874 Eh
Thermal correction to Energy 0.242422 Eh
Thermal correction to Enthalpy 0.243366 Eh
Thermal correction to Gibbs Free Energy 0.178737 Eh
Sum of electronic and zero-point Energies -1155.520253 Eh
Sum of electronic and thermal Energies -1155.503705 Eh
Sum of electronic and thermal Enthalpies -1155.502761 Eh
Sum of electronic and thermal Free Energies -1155.567390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2228 -1.6805 -0.0135 1.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1624 -95.9674 -118.1292 21.0813 0.0821 -0.0206

Report data Creative Commons License
This HTML file Creative Commons License