GENERAL INFO

Title: 000267413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN2O3S
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: -1580.94651621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4086 -5.5789 0.0555 5.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7889 -124.9505 -115.6654 -12.0146 3.1672 5.4846

JOB |

Energies

Energy Value Units
SCF Done: -1580.94649837 Eh
Zero-point correction 0.221450 Eh
Thermal correction to Energy 0.239416 Eh
Thermal correction to Enthalpy 0.240361 Eh
Thermal correction to Gibbs Free Energy 0.172037 Eh
Sum of electronic and zero-point Energies -1580.725049 Eh
Sum of electronic and thermal Energies -1580.707082 Eh
Sum of electronic and thermal Enthalpies -1580.706138 Eh
Sum of electronic and thermal Free Energies -1580.774461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0767 -5.5029 -1.0040 5.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9971 -121.1483 -116.7508 15.5574 7.6904 -5.9634

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