GENERAL INFO

Title: 000235633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N2O4S2
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: -2132.07891313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 0.0097 5.6922 5.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0162 -221.3049 -196.7665 -27.9332 0.1290 0.1028

JOB |

Energies

Energy Value Units
SCF Done: -2132.07891008 Eh
Zero-point correction 0.407063 Eh
Thermal correction to Energy 0.435846 Eh
Thermal correction to Enthalpy 0.436791 Eh
Thermal correction to Gibbs Free Energy 0.343705 Eh
Sum of electronic and zero-point Energies -2131.671847 Eh
Sum of electronic and thermal Energies -2131.643064 Eh
Sum of electronic and thermal Enthalpies -2131.642119 Eh
Sum of electronic and thermal Free Energies -2131.735205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 5.6921 -0.0123 5.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5538 -193.9038 -221.7670 0.1520 27.2054 -0.1156

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