GENERAL INFO

Title: 000280683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN4S
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: -1538.69777994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9434 3.8833 0.0004 7.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8609 -118.4820 -118.3437 -5.9932 0.0037 2.1203

JOB |

Energies

Energy Value Units
SCF Done: -1538.69773324 Eh
Zero-point correction 0.188625 Eh
Thermal correction to Energy 0.204146 Eh
Thermal correction to Enthalpy 0.205090 Eh
Thermal correction to Gibbs Free Energy 0.143902 Eh
Sum of electronic and zero-point Energies -1538.509108 Eh
Sum of electronic and thermal Energies -1538.493588 Eh
Sum of electronic and thermal Enthalpies -1538.492644 Eh
Sum of electronic and thermal Free Energies -1538.553831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2036 3.4034 -0.5834 7.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5971 -114.6558 -118.7660 -3.4701 0.4422 1.9755

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