GENERAL INFO

Title: 000229985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNOS
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: -1452.80614825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7039 2.5747 -1.3726 3.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4130 -122.8938 -101.4259 -2.0108 0.5832 -6.8598

JOB |

Energies

Energy Value Units
SCF Done: -1452.80627758 Eh
Zero-point correction 0.237166 Eh
Thermal correction to Energy 0.252109 Eh
Thermal correction to Enthalpy 0.253054 Eh
Thermal correction to Gibbs Free Energy 0.192340 Eh
Sum of electronic and zero-point Energies -1452.569112 Eh
Sum of electronic and thermal Energies -1452.554168 Eh
Sum of electronic and thermal Enthalpies -1452.553224 Eh
Sum of electronic and thermal Free Energies -1452.613938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9741 -2.8832 1.4686 3.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1792 -121.7604 -101.3956 2.2401 1.9940 -6.7040

Report data Creative Commons License
This HTML file Creative Commons License