GENERAL INFO

Title: 000237425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N5S2
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: -1262.62514966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0170 -6.3218 -0.1780 6.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0331 -83.0044 -84.8236 -2.4132 -0.8652 0.5438

JOB |

Energies

Energy Value Units
SCF Done: -1262.62515522 Eh
Zero-point correction 0.108569 Eh
Thermal correction to Energy 0.119675 Eh
Thermal correction to Enthalpy 0.120620 Eh
Thermal correction to Gibbs Free Energy 0.070966 Eh
Sum of electronic and zero-point Energies -1262.516586 Eh
Sum of electronic and thermal Energies -1262.505480 Eh
Sum of electronic and thermal Enthalpies -1262.504536 Eh
Sum of electronic and thermal Free Energies -1262.554189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8129 6.3539 0.0035 6.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1805 -81.5661 -84.9096 2.6147 0.0038 -0.0117

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