GENERAL INFO

Title: 000255957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22Cl3N5O2S
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: -3090.04758885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2282 0.8196 0.8831 10.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5522 -239.2670 -200.8782 4.3204 -37.6873 8.6642

JOB |

Energies

Energy Value Units
SCF Done: -3090.04748604 Eh
Zero-point correction 0.414153 Eh
Thermal correction to Energy 0.446448 Eh
Thermal correction to Enthalpy 0.447392 Eh
Thermal correction to Gibbs Free Energy 0.342742 Eh
Sum of electronic and zero-point Energies -3089.633333 Eh
Sum of electronic and thermal Energies -3089.601038 Eh
Sum of electronic and thermal Enthalpies -3089.600094 Eh
Sum of electronic and thermal Free Energies -3089.704744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1564 -1.4842 -0.8420 10.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.9769 -195.7644 -240.3990 -34.3579 7.3771 5.7620

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