GENERAL INFO

Title: 000275595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21ClN2O2S2
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: -2403.37376175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6376 -1.2374 -5.8195 6.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9609 -193.1576 -206.3770 0.4966 9.0083 10.9128

JOB |

Energies

Energy Value Units
SCF Done: -2403.37368319 Eh
Zero-point correction 0.385756 Eh
Thermal correction to Energy 0.414077 Eh
Thermal correction to Enthalpy 0.415021 Eh
Thermal correction to Gibbs Free Energy 0.322036 Eh
Sum of electronic and zero-point Energies -2402.987927 Eh
Sum of electronic and thermal Energies -2402.959606 Eh
Sum of electronic and thermal Enthalpies -2402.958662 Eh
Sum of electronic and thermal Free Energies -2403.051647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7129 3.4655 -4.7787 6.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4073 -184.1066 -212.6259 4.6271 -4.1278 -2.1450

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