GENERAL INFO

Title: 000086731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 Cl 2 N 2 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2714.10521704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4215 3.2165 0.6265 3.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9350 -170.4105 -183.5623 7.0894 5.8022 -19.2038

JOB |

Energies

Energy Value Units
SCF Done: -2714.10513384 Eh
Zero-point correction 0.402992 Eh
Thermal correction to Energy 0.431743 Eh
Thermal correction to Enthalpy 0.432687 Eh
Thermal correction to Gibbs Free Energy 0.340509 Eh
Sum of electronic and zero-point Energies -2713.702142 Eh
Sum of electronic and thermal Energies -2713.673391 Eh
Sum of electronic and thermal Enthalpies -2713.672447 Eh
Sum of electronic and thermal Free Energies -2713.764625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9035 2.6073 1.0465 2.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3535 -156.2831 -198.7312 2.8888 5.9747 2.0628

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