GENERAL INFO

Title: 000035137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 6 S 1
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: -1037.69665027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6201 5.6069 -0.5273 6.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1231 -97.9218 -96.9408 12.8265 -0.6949 0.2838

JOB |

Energies

Energy Value Units
SCF Done: -1037.69667088 Eh
Zero-point correction 0.206466 Eh
Thermal correction to Energy 0.222942 Eh
Thermal correction to Enthalpy 0.223886 Eh
Thermal correction to Gibbs Free Energy 0.159862 Eh
Sum of electronic and zero-point Energies -1037.490204 Eh
Sum of electronic and thermal Energies -1037.473729 Eh
Sum of electronic and thermal Enthalpies -1037.472785 Eh
Sum of electronic and thermal Free Energies -1037.536808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0178 -5.3551 0.0044 6.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9045 -94.9623 -96.9107 -13.2151 0.0024 0.0574

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