GENERAL INFO

Title: 000223719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130535
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: -1538.71556723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3875 -0.0311 -0.0017 1.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9658 -121.2794 -110.4785 7.4353 0.0009 -0.0120

JOB |

Energies

Energy Value Units
SCF Done: -1538.71557323 Eh
Zero-point correction 0.189493 Eh
Thermal correction to Energy 0.205194 Eh
Thermal correction to Enthalpy 0.206138 Eh
Thermal correction to Gibbs Free Energy 0.142623 Eh
Sum of electronic and zero-point Energies -1538.526080 Eh
Sum of electronic and thermal Energies -1538.510379 Eh
Sum of electronic and thermal Enthalpies -1538.509435 Eh
Sum of electronic and thermal Free Energies -1538.572950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3878 0.0082 0.0012 1.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3075 -120.8569 -110.4785 -7.5574 -0.0073 0.0007

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