GENERAL INFO

Title: 000252039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClNO2S
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: -1525.40018579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5986 6.7700 -0.7988 6.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4070 -122.8256 -110.5819 7.7868 6.4888 -3.1788

JOB |

Energies

Energy Value Units
SCF Done: -1525.40016101 Eh
Zero-point correction 0.190869 Eh
Thermal correction to Energy 0.206824 Eh
Thermal correction to Enthalpy 0.207768 Eh
Thermal correction to Gibbs Free Energy 0.144933 Eh
Sum of electronic and zero-point Energies -1525.209292 Eh
Sum of electronic and thermal Energies -1525.193337 Eh
Sum of electronic and thermal Enthalpies -1525.192393 Eh
Sum of electronic and thermal Free Energies -1525.255228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9085 -6.4048 -2.2317 6.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8654 -121.3384 -108.0282 10.6858 -5.3288 0.6931

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