GENERAL INFO

Title: 000295192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNO2S
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: -1603.91088256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3526 -5.5278 -2.0232 5.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4037 -145.1277 -119.2254 5.4802 -6.4296 -5.1085

JOB |

Energies

Energy Value Units
SCF Done: -1603.91082268 Eh
Zero-point correction 0.244710 Eh
Thermal correction to Energy 0.264376 Eh
Thermal correction to Enthalpy 0.265320 Eh
Thermal correction to Gibbs Free Energy 0.193082 Eh
Sum of electronic and zero-point Energies -1603.666112 Eh
Sum of electronic and thermal Energies -1603.646447 Eh
Sum of electronic and thermal Enthalpies -1603.645502 Eh
Sum of electronic and thermal Free Energies -1603.717740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5629 -5.3956 2.3124 5.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5813 -141.4000 -119.4725 -10.7892 -4.2343 7.2179

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