GENERAL INFO

Title: 000226882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3S
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: -870.597011649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9347 4.6328 -0.6300 5.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1753 -84.0007 -79.1914 -3.5605 -1.6460 1.9382

JOB |

Energies

Energy Value Units
SCF Done: -870.596998916 Eh
Zero-point correction 0.135008 Eh
Thermal correction to Energy 0.145487 Eh
Thermal correction to Enthalpy 0.146431 Eh
Thermal correction to Gibbs Free Energy 0.098135 Eh
Sum of electronic and zero-point Energies -870.461991 Eh
Sum of electronic and thermal Energies -870.451512 Eh
Sum of electronic and thermal Enthalpies -870.450567 Eh
Sum of electronic and thermal Free Energies -870.498864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2166 -4.9115 -0.0020 5.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8015 -86.9004 -79.0768 1.5621 -0.0030 -0.0068

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