GENERAL INFO

Title: 000236401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4S
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: -1079.35272346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9547 4.0942 0.0001 5.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4767 -104.9058 -101.0207 11.2302 0.0015 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1079.35272348 Eh
Zero-point correction 0.200168 Eh
Thermal correction to Energy 0.213226 Eh
Thermal correction to Enthalpy 0.214170 Eh
Thermal correction to Gibbs Free Energy 0.158410 Eh
Sum of electronic and zero-point Energies -1079.152555 Eh
Sum of electronic and thermal Energies -1079.139497 Eh
Sum of electronic and thermal Enthalpies -1079.138553 Eh
Sum of electronic and thermal Free Energies -1079.194314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9565 4.0925 0.0013 5.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0919 -105.6959 -101.0207 -11.9285 -0.0025 -0.0035

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