GENERAL INFO

Title: 000258182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2S
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: -816.545844154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9915 -3.5038 0.0204 4.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3419 -70.9018 -73.7685 16.9546 -0.3119 -0.1995

JOB |

Energies

Energy Value Units
SCF Done: -816.545805648 Eh
Zero-point correction 0.143129 Eh
Thermal correction to Energy 0.152995 Eh
Thermal correction to Enthalpy 0.153939 Eh
Thermal correction to Gibbs Free Energy 0.107766 Eh
Sum of electronic and zero-point Energies -816.402677 Eh
Sum of electronic and thermal Energies -816.392810 Eh
Sum of electronic and thermal Enthalpies -816.391866 Eh
Sum of electronic and thermal Free Energies -816.438040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4747 -3.7505 0.0038 4.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7996 -77.6012 -73.7740 -16.1928 0.0107 -0.0100

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