GENERAL INFO

Title: 000232937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15Cl2N5OS
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: -2398.54469220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7095 -4.8855 0.0793 5.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1231 -198.2633 -177.2171 20.3688 2.4760 6.2149

JOB |

Energies

Energy Value Units
SCF Done: -2398.54470751 Eh
Zero-point correction 0.308351 Eh
Thermal correction to Energy 0.333930 Eh
Thermal correction to Enthalpy 0.334875 Eh
Thermal correction to Gibbs Free Energy 0.248017 Eh
Sum of electronic and zero-point Energies -2398.236357 Eh
Sum of electronic and thermal Energies -2398.210777 Eh
Sum of electronic and thermal Enthalpies -2398.209833 Eh
Sum of electronic and thermal Free Energies -2398.296691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7506 -4.7635 -0.9790 5.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5946 -196.9628 -179.8502 -23.6497 -1.6123 -9.3656

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