GENERAL INFO

Title: 000075414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Cl 2 O 2 S 2
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: -2635.71850267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4801 -170.3139 -180.8239 22.2749 0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2635.71853189 Eh
Zero-point correction 0.278699 Eh
Thermal correction to Energy 0.304350 Eh
Thermal correction to Enthalpy 0.305295 Eh
Thermal correction to Gibbs Free Energy 0.221827 Eh
Sum of electronic and zero-point Energies -2635.439833 Eh
Sum of electronic and thermal Energies -2635.414181 Eh
Sum of electronic and thermal Enthalpies -2635.413237 Eh
Sum of electronic and thermal Free Energies -2635.496704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0392 -168.7511 -180.8239 22.0718 0.0004 0.0002

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