GENERAL INFO

Title: 000229272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141721
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: -848.657497588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2143 3.3654 -0.0016 4.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4736 -68.4141 -72.8424 -2.9520 0.0088 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -848.657496522 Eh
Zero-point correction 0.120670 Eh
Thermal correction to Energy 0.130148 Eh
Thermal correction to Enthalpy 0.131092 Eh
Thermal correction to Gibbs Free Energy 0.085793 Eh
Sum of electronic and zero-point Energies -848.536827 Eh
Sum of electronic and thermal Energies -848.527349 Eh
Sum of electronic and thermal Enthalpies -848.526404 Eh
Sum of electronic and thermal Free Energies -848.571703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8270 3.5907 -0.0016 4.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7104 -68.3198 -72.8423 -2.8531 0.0098 0.0023

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