GENERAL INFO

Title: 000237761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O2S2
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: -1519.49553974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9893 1.9656 3.6575 4.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0487 -126.2642 -123.7869 -8.6818 -12.3912 5.1759

JOB |

Energies

Energy Value Units
SCF Done: -1519.49549323 Eh
Zero-point correction 0.220427 Eh
Thermal correction to Energy 0.237685 Eh
Thermal correction to Enthalpy 0.238629 Eh
Thermal correction to Gibbs Free Energy 0.172960 Eh
Sum of electronic and zero-point Energies -1519.275067 Eh
Sum of electronic and thermal Energies -1519.257808 Eh
Sum of electronic and thermal Enthalpies -1519.256864 Eh
Sum of electronic and thermal Free Energies -1519.322533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9126 -0.1168 4.1884 4.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6772 -130.1141 -118.9098 -0.3167 -11.9460 -0.2339

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