GENERAL INFO

Title: 000116919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 2 N 4 O 3 S 1
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: -2534.96871933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1246 -1.4362 -3.0862 15.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2213 -188.5580 -205.6859 -0.6057 34.4588 -2.7611

JOB |

Energies

Energy Value Units
SCF Done: -2534.96875814 Eh
Zero-point correction 0.369464 Eh
Thermal correction to Energy 0.399363 Eh
Thermal correction to Enthalpy 0.400307 Eh
Thermal correction to Gibbs Free Energy 0.301611 Eh
Sum of electronic and zero-point Energies -2534.599294 Eh
Sum of electronic and thermal Energies -2534.569395 Eh
Sum of electronic and thermal Enthalpies -2534.568451 Eh
Sum of electronic and thermal Free Energies -2534.667147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9724 0.6724 3.9660 15.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3020 -191.0087 -207.2053 13.3906 26.9445 -6.8191

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