GENERAL INFO

Title: 000176156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 1 N 3 O 2 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: -1945.16072456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9800 4.7054 3.4576 6.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2920 -172.1781 -188.6113 -16.8006 -1.0082 7.9471

JOB |

Energies

Energy Value Units
SCF Done: -1945.16071352 Eh
Zero-point correction 0.358537 Eh
Thermal correction to Energy 0.383622 Eh
Thermal correction to Enthalpy 0.384566 Eh
Thermal correction to Gibbs Free Energy 0.300519 Eh
Sum of electronic and zero-point Energies -1944.802176 Eh
Sum of electronic and thermal Energies -1944.777091 Eh
Sum of electronic and thermal Enthalpies -1944.776147 Eh
Sum of electronic and thermal Free Energies -1944.860195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1613 3.3686 -5.0311 6.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7371 -166.0041 -183.2195 16.7052 -0.9880 -4.9323

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