GENERAL INFO

Title: 000190697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 4 O 2 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: -2887.50051871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2098 2.5281 -6.6538 7.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3128 -149.6268 -149.1615 6.7506 -0.7751 11.3712

JOB |

Energies

Energy Value Units
SCF Done: -2887.50048780 Eh
Zero-point correction 0.172984 Eh
Thermal correction to Energy 0.193289 Eh
Thermal correction to Enthalpy 0.194233 Eh
Thermal correction to Gibbs Free Energy 0.121567 Eh
Sum of electronic and zero-point Energies -2887.327504 Eh
Sum of electronic and thermal Energies -2887.307199 Eh
Sum of electronic and thermal Enthalpies -2887.306255 Eh
Sum of electronic and thermal Free Energies -2887.378921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2689 -1.0951 -7.0314 7.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2499 -144.9962 -151.3147 6.4085 3.2539 -10.4971

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