GENERAL INFO

Title: 000182494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 2 O 1 S 1
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: -1932.95294800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0801 0.3895 0.9609 4.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0644 -135.8546 -118.3276 -9.9382 3.1170 -3.0890

JOB |

Energies

Energy Value Units
SCF Done: -1932.95299992 Eh
Zero-point correction 0.216788 Eh
Thermal correction to Energy 0.234818 Eh
Thermal correction to Enthalpy 0.235762 Eh
Thermal correction to Gibbs Free Energy 0.168103 Eh
Sum of electronic and zero-point Energies -1932.736211 Eh
Sum of electronic and thermal Energies -1932.718182 Eh
Sum of electronic and thermal Enthalpies -1932.717238 Eh
Sum of electronic and thermal Free Energies -1932.784897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9739 0.0743 1.3878 4.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3556 -132.4399 -120.2535 -9.3015 1.1505 7.5713

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