GENERAL INFO

Title: 000286383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178676
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: -2132.07280201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 -0.0028 -0.0077 0.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3053 -212.9914 -186.9115 -73.6140 8.2386 -3.0047

JOB |

Energies

Energy Value Units
SCF Done: -2132.07271331 Eh
Zero-point correction 0.401941 Eh
Thermal correction to Energy 0.431149 Eh
Thermal correction to Enthalpy 0.432093 Eh
Thermal correction to Gibbs Free Energy 0.336918 Eh
Sum of electronic and zero-point Energies -2131.670773 Eh
Sum of electronic and thermal Energies -2131.641564 Eh
Sum of electronic and thermal Enthalpies -2131.640620 Eh
Sum of electronic and thermal Free Energies -2131.735796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 -0.0012 -0.0084 0.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5074 -220.6506 -188.0590 -72.9117 -1.1113 -3.2660

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