GENERAL INFO

Title: 000282218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2O2S
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: -2006.82654461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 8.5689 -0.0002 8.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0094 -146.7887 -134.1749 0.0164 -2.8132 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -2006.82655141 Eh
Zero-point correction 0.200723 Eh
Thermal correction to Energy 0.217884 Eh
Thermal correction to Enthalpy 0.218828 Eh
Thermal correction to Gibbs Free Energy 0.155184 Eh
Sum of electronic and zero-point Energies -2006.625828 Eh
Sum of electronic and thermal Energies -2006.608667 Eh
Sum of electronic and thermal Enthalpies -2006.607723 Eh
Sum of electronic and thermal Free Energies -2006.671367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -8.5692 0.0001 8.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0654 -139.6169 -132.1187 -0.0003 6.5650 0.0001

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