GENERAL INFO

Title: 000241190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2OS
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: -1505.73194661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3075 -2.8806 -0.8622 3.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3691 -108.3030 -115.4847 2.6239 12.0807 -1.8587

JOB |

Energies

Energy Value Units
SCF Done: -1505.73190687 Eh
Zero-point correction 0.205540 Eh
Thermal correction to Energy 0.221650 Eh
Thermal correction to Enthalpy 0.222595 Eh
Thermal correction to Gibbs Free Energy 0.158846 Eh
Sum of electronic and zero-point Energies -1505.526367 Eh
Sum of electronic and thermal Energies -1505.510257 Eh
Sum of electronic and thermal Enthalpies -1505.509312 Eh
Sum of electronic and thermal Free Energies -1505.573061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8992 3.0101 -1.3032 3.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8466 -105.8623 -115.3456 2.5443 -12.5209 2.0677

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