GENERAL INFO

Title: 000259504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNOS
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: -1489.67306410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9548 0.6886 -0.4566 2.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6814 -100.7973 -114.9290 6.9273 -0.0013 -1.7491

JOB |

Energies

Energy Value Units
SCF Done: -1489.67299993 Eh
Zero-point correction 0.217452 Eh
Thermal correction to Energy 0.233539 Eh
Thermal correction to Enthalpy 0.234483 Eh
Thermal correction to Gibbs Free Energy 0.170599 Eh
Sum of electronic and zero-point Energies -1489.455548 Eh
Sum of electronic and thermal Energies -1489.439461 Eh
Sum of electronic and thermal Enthalpies -1489.438517 Eh
Sum of electronic and thermal Free Energies -1489.502401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8232 -0.0822 -1.0828 2.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9618 -102.9820 -111.7832 3.0611 -3.3383 -6.7926

Report data Creative Commons License
This HTML file Creative Commons License