GENERAL INFO

Title: 000144459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1212.16489925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 5.2896 -0.0002 5.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1541 -83.6215 -85.3518 0.0005 0.3242 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1212.16490199 Eh
Zero-point correction 0.100036 Eh
Thermal correction to Energy 0.111061 Eh
Thermal correction to Enthalpy 0.112005 Eh
Thermal correction to Gibbs Free Energy 0.059293 Eh
Sum of electronic and zero-point Energies -1212.064866 Eh
Sum of electronic and thermal Energies -1212.053841 Eh
Sum of electronic and thermal Enthalpies -1212.052897 Eh
Sum of electronic and thermal Free Energies -1212.105609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2898 0.0000 0.0000 5.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1212 -84.0722 -85.4339 0.0000 0.0000 0.0098

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