GENERAL INFO

Title: 000250569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O4S2
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: -1977.44615378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2302 1.0887 -6.2729 7.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3139 -186.2271 -167.7283 8.2043 14.3006 8.7860

JOB |

Energies

Energy Value Units
SCF Done: -1977.44616077 Eh
Zero-point correction 0.336654 Eh
Thermal correction to Energy 0.363065 Eh
Thermal correction to Enthalpy 0.364009 Eh
Thermal correction to Gibbs Free Energy 0.277509 Eh
Sum of electronic and zero-point Energies -1977.109506 Eh
Sum of electronic and thermal Energies -1977.083096 Eh
Sum of electronic and thermal Enthalpies -1977.082152 Eh
Sum of electronic and thermal Free Energies -1977.168651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6352 5.5713 3.7657 7.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1109 -163.8899 -188.1579 -15.1139 5.8227 -0.1439

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