GENERAL INFO

Title: 000012856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 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: -968.800937389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9872 -1.1316 -0.0420 1.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9814 -88.4809 -99.0598 4.1841 0.2258 0.3980

JOB |

Energies

Energy Value Units
SCF Done: -968.800940283 Eh
Zero-point correction 0.167793 Eh
Thermal correction to Energy 0.179018 Eh
Thermal correction to Enthalpy 0.179962 Eh
Thermal correction to Gibbs Free Energy 0.129716 Eh
Sum of electronic and zero-point Energies -968.633147 Eh
Sum of electronic and thermal Energies -968.621922 Eh
Sum of electronic and thermal Enthalpies -968.620978 Eh
Sum of electronic and thermal Free Energies -968.671224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9990 1.1219 0.0002 1.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8441 -88.2220 -99.0749 -4.1075 -0.0048 0.0011

Report data Creative Commons License
This HTML file Creative Commons License