GENERAL INFO

Title: 000277982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4S2
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: -1477.35676639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1576 2.7839 0.0011 3.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1089 -105.8176 -115.3339 1.5621 0.0019 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -1477.35676474 Eh
Zero-point correction 0.200950 Eh
Thermal correction to Energy 0.216746 Eh
Thermal correction to Enthalpy 0.217690 Eh
Thermal correction to Gibbs Free Energy 0.154502 Eh
Sum of electronic and zero-point Energies -1477.155815 Eh
Sum of electronic and thermal Energies -1477.140019 Eh
Sum of electronic and thermal Enthalpies -1477.139074 Eh
Sum of electronic and thermal Free Energies -1477.202263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2200 2.7569 -0.0003 3.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5113 -105.3443 -115.3339 -0.6217 0.0015 -0.0023

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