GENERAL INFO

Title: 000263017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5OS
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: -1209.79851910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2326 -3.4666 0.4952 3.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4395 -115.0269 -118.1039 13.8513 3.4817 -4.3057

JOB |

Energies

Energy Value Units
SCF Done: -1209.79850682 Eh
Zero-point correction 0.221055 Eh
Thermal correction to Energy 0.236563 Eh
Thermal correction to Enthalpy 0.237507 Eh
Thermal correction to Gibbs Free Energy 0.176723 Eh
Sum of electronic and zero-point Energies -1209.577451 Eh
Sum of electronic and thermal Energies -1209.561944 Eh
Sum of electronic and thermal Enthalpies -1209.561000 Eh
Sum of electronic and thermal Free Energies -1209.621784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2926 3.4070 0.7074 3.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6404 -116.0293 -117.5882 14.2017 -2.1758 4.9727

Report data Creative Commons License
This HTML file Creative Commons License