GENERAL INFO

Title: 000206702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4S
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: -1002.02698393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5502 3.2602 0.3540 4.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4347 -89.5097 -100.3811 -5.2922 -1.0226 1.3489

JOB |

Energies

Energy Value Units
SCF Done: -1002.02697991 Eh
Zero-point correction 0.165295 Eh
Thermal correction to Energy 0.177868 Eh
Thermal correction to Enthalpy 0.178812 Eh
Thermal correction to Gibbs Free Energy 0.124424 Eh
Sum of electronic and zero-point Energies -1001.861685 Eh
Sum of electronic and thermal Energies -1001.849112 Eh
Sum of electronic and thermal Enthalpies -1001.848168 Eh
Sum of electronic and thermal Free Energies -1001.902556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5162 -3.3034 -0.1215 4.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7842 -90.2578 -100.5438 -5.1966 -0.3520 0.1940

Report data Creative Commons License
This HTML file Creative Commons License