GENERAL INFO

Title: 000274299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N6O2S2
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: -1735.79102306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.9514 0.0023 0.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5967 -140.3104 -143.6232 0.0057 -17.7232 -0.0152

JOB |

Energies

Energy Value Units
SCF Done: -1735.79095665 Eh
Zero-point correction 0.194819 Eh
Thermal correction to Energy 0.214538 Eh
Thermal correction to Enthalpy 0.215482 Eh
Thermal correction to Gibbs Free Energy 0.141109 Eh
Sum of electronic and zero-point Energies -1735.596138 Eh
Sum of electronic and thermal Energies -1735.576419 Eh
Sum of electronic and thermal Enthalpies -1735.575475 Eh
Sum of electronic and thermal Free Energies -1735.649847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.0023 0.9519 0.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8318 -141.3918 -140.3836 -18.8688 -0.0059 0.0144

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