GENERAL INFO

Title: 000090524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 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: -1135.97987525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3329 0.0001 -0.0003 8.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3742 -82.6755 -71.7504 -0.0003 0.0005 0.7478

JOB |

Energies

Energy Value Units
SCF Done: -1135.97987799 Eh
Zero-point correction 0.086270 Eh
Thermal correction to Energy 0.096301 Eh
Thermal correction to Enthalpy 0.097245 Eh
Thermal correction to Gibbs Free Energy 0.049128 Eh
Sum of electronic and zero-point Energies -1135.893608 Eh
Sum of electronic and thermal Energies -1135.883577 Eh
Sum of electronic and thermal Enthalpies -1135.882633 Eh
Sum of electronic and thermal Free Energies -1135.930750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3328 0.0000 0.0001 8.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5581 -82.6628 -71.7630 0.0001 0.0005 -0.8348

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