GENERAL INFO

Title: 000265204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O3S2
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: -1902.39993556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0980 -6.8909 -3.7018 8.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7429 -158.4197 -190.0098 14.7245 -15.0594 -10.8538

JOB |

Energies

Energy Value Units
SCF Done: -1902.39989816 Eh
Zero-point correction 0.332305 Eh
Thermal correction to Energy 0.358724 Eh
Thermal correction to Enthalpy 0.359668 Eh
Thermal correction to Gibbs Free Energy 0.269904 Eh
Sum of electronic and zero-point Energies -1902.067593 Eh
Sum of electronic and thermal Energies -1902.041174 Eh
Sum of electronic and thermal Enthalpies -1902.040230 Eh
Sum of electronic and thermal Free Energies -1902.129994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0291 -5.4868 -5.6006 8.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3831 -154.9992 -192.0401 17.9140 -10.8184 0.8608

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