GENERAL INFO

Title: 000005778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 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: -848.632516881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9283 -4.7560 0.0000 5.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0931 -64.7953 -72.7829 11.0769 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -848.632517876 Eh
Zero-point correction 0.120369 Eh
Thermal correction to Energy 0.129795 Eh
Thermal correction to Enthalpy 0.130739 Eh
Thermal correction to Gibbs Free Energy 0.084718 Eh
Sum of electronic and zero-point Energies -848.512149 Eh
Sum of electronic and thermal Energies -848.502723 Eh
Sum of electronic and thermal Enthalpies -848.501779 Eh
Sum of electronic and thermal Free Energies -848.547800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3303 -4.4833 0.0000 5.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2862 -64.2841 -72.7827 -12.5188 0.0001 0.0001

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