GENERAL INFO

Title: 000290001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl2O2S
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: -2084.25803669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2016 -1.7858 3.0057 3.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0613 -148.5739 -144.3702 -3.7204 -4.1717 -4.6415

JOB |

Energies

Energy Value Units
SCF Done: -2084.25796591 Eh
Zero-point correction 0.235115 Eh
Thermal correction to Energy 0.254297 Eh
Thermal correction to Enthalpy 0.255241 Eh
Thermal correction to Gibbs Free Energy 0.183255 Eh
Sum of electronic and zero-point Energies -2084.022851 Eh
Sum of electronic and thermal Energies -2084.003669 Eh
Sum of electronic and thermal Enthalpies -2084.002725 Eh
Sum of electronic and thermal Free Energies -2084.074711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4489 -1.5222 -3.0414 3.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9995 -147.1106 -144.9500 2.6931 -4.8511 4.0676

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