GENERAL INFO

Title: 000267294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N4S
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: -1078.12897846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0785 0.0001 0.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6640 -106.1789 -108.7113 0.0020 0.0039 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1078.12897846 Eh
Zero-point correction 0.176646 Eh
Thermal correction to Energy 0.189799 Eh
Thermal correction to Enthalpy 0.190743 Eh
Thermal correction to Gibbs Free Energy 0.135288 Eh
Sum of electronic and zero-point Energies -1077.952332 Eh
Sum of electronic and thermal Energies -1077.939179 Eh
Sum of electronic and thermal Enthalpies -1077.938235 Eh
Sum of electronic and thermal Free Energies -1077.993691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0785 0.0001 0.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6640 -106.1958 -108.7113 0.0000 -0.0003 -0.0005

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