GENERAL INFO

Title: 000035136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 6 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: -880.701603244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4659 0.2112 0.3644 6.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7982 -57.1679 -72.4206 2.9228 -0.2554 0.0940

JOB |

Energies

Energy Value Units
SCF Done: -880.701614168 Eh
Zero-point correction 0.096018 Eh
Thermal correction to Energy 0.106296 Eh
Thermal correction to Enthalpy 0.107240 Eh
Thermal correction to Gibbs Free Energy 0.059495 Eh
Sum of electronic and zero-point Energies -880.605596 Eh
Sum of electronic and thermal Energies -880.595318 Eh
Sum of electronic and thermal Enthalpies -880.594374 Eh
Sum of electronic and thermal Free Energies -880.642120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4790 0.0741 0.0026 6.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4477 -56.9212 -72.4542 -2.9542 -0.0305 0.0282

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