GENERAL INFO

Title: 000199390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 2 N 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: -1964.85433771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4407 0.0253 0.0031 2.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0670 -123.5804 -135.1468 2.3235 -0.2617 -1.2075

JOB |

Energies

Energy Value Units
SCF Done: -1964.85430783 Eh
Zero-point correction 0.181280 Eh
Thermal correction to Energy 0.197376 Eh
Thermal correction to Enthalpy 0.198321 Eh
Thermal correction to Gibbs Free Energy 0.134580 Eh
Sum of electronic and zero-point Energies -1964.673028 Eh
Sum of electronic and thermal Energies -1964.656931 Eh
Sum of electronic and thermal Enthalpies -1964.655987 Eh
Sum of electronic and thermal Free Energies -1964.719728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4403 -0.0486 0.0004 2.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2464 -123.5092 -135.2705 -2.6038 -0.0291 0.0476

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