GENERAL INFO

Title: 000047306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 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: -1519.42713733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1062 1.0273 -0.0286 1.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9105 -122.9351 -121.9723 13.2869 -0.3103 -0.0307

JOB |

Energies

Energy Value Units
SCF Done: -1519.42713941 Eh
Zero-point correction 0.217790 Eh
Thermal correction to Energy 0.235959 Eh
Thermal correction to Enthalpy 0.236903 Eh
Thermal correction to Gibbs Free Energy 0.167302 Eh
Sum of electronic and zero-point Energies -1519.209350 Eh
Sum of electronic and thermal Energies -1519.191180 Eh
Sum of electronic and thermal Enthalpies -1519.190236 Eh
Sum of electronic and thermal Free Energies -1519.259837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0921 1.0288 0.0218 1.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5061 -122.8483 -121.9815 12.3204 0.0959 -0.1782

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