GENERAL INFO

Title: 000286763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4S
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: -848.600001705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5031 -0.4014 0.0243 0.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2069 -66.9338 -72.9752 5.7687 0.7649 0.4167

JOB |

Energies

Energy Value Units
SCF Done: -848.599992483 Eh
Zero-point correction 0.120431 Eh
Thermal correction to Energy 0.129756 Eh
Thermal correction to Enthalpy 0.130700 Eh
Thermal correction to Gibbs Free Energy 0.085131 Eh
Sum of electronic and zero-point Energies -848.479561 Eh
Sum of electronic and thermal Energies -848.470237 Eh
Sum of electronic and thermal Enthalpies -848.469293 Eh
Sum of electronic and thermal Free Energies -848.514862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5289 0.3678 0.0080 0.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6116 -66.0415 -73.0262 -5.9160 -0.0246 -0.0043

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