GENERAL INFO

Title: 000173472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 6 O 2 S 1
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: -1337.53778433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 -0.6138 -6.3516 6.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3621 -141.5268 -134.8243 0.0754 0.0056 10.1736

JOB |

Energies

Energy Value Units
SCF Done: -1337.53771983 Eh
Zero-point correction 0.188837 Eh
Thermal correction to Energy 0.207767 Eh
Thermal correction to Enthalpy 0.208711 Eh
Thermal correction to Gibbs Free Energy 0.138676 Eh
Sum of electronic and zero-point Energies -1337.348883 Eh
Sum of electronic and thermal Energies -1337.329953 Eh
Sum of electronic and thermal Enthalpies -1337.329009 Eh
Sum of electronic and thermal Free Energies -1337.399044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 -1.9995 -6.0598 6.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3613 -136.9830 -137.8573 0.0266 0.0250 10.6608

Report data Creative Commons License
This HTML file Creative Commons License