GENERAL INFO

Title: 000245728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2O2S
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: -1658.07953779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9445 2.8702 -3.0468 8.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8444 -124.9635 -130.4531 -0.7726 0.5741 -2.3787

JOB |

Energies

Energy Value Units
SCF Done: -1658.07945437 Eh
Zero-point correction 0.242949 Eh
Thermal correction to Energy 0.261913 Eh
Thermal correction to Enthalpy 0.262858 Eh
Thermal correction to Gibbs Free Energy 0.191000 Eh
Sum of electronic and zero-point Energies -1657.836505 Eh
Sum of electronic and thermal Energies -1657.817541 Eh
Sum of electronic and thermal Enthalpies -1657.816597 Eh
Sum of electronic and thermal Free Energies -1657.888455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7477 1.6419 4.1844 8.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7793 -128.3583 -127.9864 4.7885 4.5312 3.0008

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