GENERAL INFO

Title: 000042654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 S 2
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: -1246.61895427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1633 -78.2633 -90.3181 -12.7778 0.0017 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1246.61891353 Eh
Zero-point correction 0.120874 Eh
Thermal correction to Energy 0.132614 Eh
Thermal correction to Enthalpy 0.133558 Eh
Thermal correction to Gibbs Free Energy 0.082872 Eh
Sum of electronic and zero-point Energies -1246.498039 Eh
Sum of electronic and thermal Energies -1246.486300 Eh
Sum of electronic and thermal Enthalpies -1246.485356 Eh
Sum of electronic and thermal Free Energies -1246.536041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0554 -75.3714 -90.3173 -15.8280 0.0017 -0.0006

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