GENERAL INFO

Title: 000268686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN2OS
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: -1504.50198127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1068 -1.5443 0.8563 1.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4446 -124.5844 -115.8726 8.9582 -3.7012 3.5273

JOB |

Energies

Energy Value Units
SCF Done: -1504.50198052 Eh
Zero-point correction 0.184366 Eh
Thermal correction to Energy 0.199020 Eh
Thermal correction to Enthalpy 0.199964 Eh
Thermal correction to Gibbs Free Energy 0.139869 Eh
Sum of electronic and zero-point Energies -1504.317615 Eh
Sum of electronic and thermal Energies -1504.302961 Eh
Sum of electronic and thermal Enthalpies -1504.302017 Eh
Sum of electronic and thermal Free Energies -1504.362111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1730 -1.7592 -0.0662 1.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5281 -121.1631 -114.8362 -16.1122 0.3552 1.4547

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