GENERAL INFO

Title: 000292126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNOS
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: -1375.52544853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5336 2.4047 2.3899 3.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0518 -100.2007 -88.2297 -9.1035 -5.6195 -2.2145

JOB |

Energies

Energy Value Units
SCF Done: -1375.52539632 Eh
Zero-point correction 0.196934 Eh
Thermal correction to Energy 0.211382 Eh
Thermal correction to Enthalpy 0.212326 Eh
Thermal correction to Gibbs Free Energy 0.151545 Eh
Sum of electronic and zero-point Energies -1375.328462 Eh
Sum of electronic and thermal Energies -1375.314015 Eh
Sum of electronic and thermal Enthalpies -1375.313070 Eh
Sum of electronic and thermal Free Energies -1375.373852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8432 -1.9824 -2.5531 3.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8194 -97.3478 -88.6858 5.6365 6.7577 -1.9530

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