GENERAL INFO

Title: 000230824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl4O2S
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: -2926.77765764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 1.5569 3.9490 4.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1479 -160.5511 -153.2204 0.0058 0.0008 -1.2852

JOB |

Energies

Energy Value Units
SCF Done: -2926.77759038 Eh
Zero-point correction 0.201506 Eh
Thermal correction to Energy 0.222106 Eh
Thermal correction to Enthalpy 0.223050 Eh
Thermal correction to Gibbs Free Energy 0.148351 Eh
Sum of electronic and zero-point Energies -2926.576084 Eh
Sum of electronic and thermal Energies -2926.555485 Eh
Sum of electronic and thermal Enthalpies -2926.554540 Eh
Sum of electronic and thermal Free Energies -2926.629240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.8869 -4.1512 4.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1484 -156.7823 -156.2479 -0.0053 -0.0036 -4.7173

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