GENERAL INFO

Title: 000296558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO2S
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: -1450.44142161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0748 -5.3063 -1.4086 7.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8138 -106.9653 -103.8093 -13.4869 -10.8210 2.3134

JOB |

Energies

Energy Value Units
SCF Done: -1450.44133743 Eh
Zero-point correction 0.198773 Eh
Thermal correction to Energy 0.215416 Eh
Thermal correction to Enthalpy 0.216360 Eh
Thermal correction to Gibbs Free Energy 0.151198 Eh
Sum of electronic and zero-point Energies -1450.242564 Eh
Sum of electronic and thermal Energies -1450.225922 Eh
Sum of electronic and thermal Enthalpies -1450.224977 Eh
Sum of electronic and thermal Free Energies -1450.290140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3017 2.2640 4.7602 7.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2731 -102.4606 -108.1314 -13.0986 -9.8428 1.5606

Report data Creative Commons License
This HTML file Creative Commons License