GENERAL INFO

Title: 000234474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3O2S
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: -1212.36756127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8635 3.5453 0.0020 7.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0807 -103.9311 -121.5113 -14.9513 -0.0138 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1212.36756090 Eh
Zero-point correction 0.197986 Eh
Thermal correction to Energy 0.213151 Eh
Thermal correction to Enthalpy 0.214095 Eh
Thermal correction to Gibbs Free Energy 0.154109 Eh
Sum of electronic and zero-point Energies -1212.169574 Eh
Sum of electronic and thermal Energies -1212.154410 Eh
Sum of electronic and thermal Enthalpies -1212.153466 Eh
Sum of electronic and thermal Free Energies -1212.213452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9889 -3.2916 0.0020 7.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4054 -103.6919 -121.5116 -14.6699 0.0135 0.0026

Report data Creative Commons License
This HTML file Creative Commons License