GENERAL INFO

Title: 000289212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3OS
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: -1137.18750404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6263 -6.3744 0.0969 6.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1887 -118.7456 -109.3412 10.9130 -2.1461 1.7411

JOB |

Energies

Energy Value Units
SCF Done: -1137.18746828 Eh
Zero-point correction 0.190517 Eh
Thermal correction to Energy 0.205386 Eh
Thermal correction to Enthalpy 0.206330 Eh
Thermal correction to Gibbs Free Energy 0.147293 Eh
Sum of electronic and zero-point Energies -1136.996951 Eh
Sum of electronic and thermal Energies -1136.982082 Eh
Sum of electronic and thermal Enthalpies -1136.981138 Eh
Sum of electronic and thermal Free Energies -1137.040175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8610 -6.2193 0.8182 6.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6478 -116.4180 -109.8110 11.7069 -4.1954 2.7126

Report data Creative Commons License
This HTML file Creative Commons License