GENERAL INFO

Title: 000172760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1521.85709180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7836 0.2801 0.4586 8.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1844 -134.5914 -122.7301 10.8219 0.4584 -0.1751

JOB |

Energies

Energy Value Units
SCF Done: -1521.85713185 Eh
Zero-point correction 0.265183 Eh
Thermal correction to Energy 0.284376 Eh
Thermal correction to Enthalpy 0.285320 Eh
Thermal correction to Gibbs Free Energy 0.216516 Eh
Sum of electronic and zero-point Energies -1521.591948 Eh
Sum of electronic and thermal Energies -1521.572756 Eh
Sum of electronic and thermal Enthalpies -1521.571812 Eh
Sum of electronic and thermal Free Energies -1521.640616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7084 1.1540 0.5108 8.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0331 -132.0082 -122.7554 15.5014 0.1278 0.2224

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