GENERAL INFO

Title: 000116207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 4 N 4 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: -3395.70262430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0154 0.0183 3.3008 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5724 -188.3469 -174.7137 12.6923 -0.0758 0.0545

JOB |

Energies

Energy Value Units
SCF Done: -3395.70262635 Eh
Zero-point correction 0.263064 Eh
Thermal correction to Energy 0.288745 Eh
Thermal correction to Enthalpy 0.289689 Eh
Thermal correction to Gibbs Free Energy 0.201252 Eh
Sum of electronic and zero-point Energies -3395.439562 Eh
Sum of electronic and thermal Energies -3395.413881 Eh
Sum of electronic and thermal Enthalpies -3395.412937 Eh
Sum of electronic and thermal Free Energies -3395.501374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0163 -0.0184 3.3008 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8375 -188.0815 -174.2492 13.2802 0.0692 -0.0605

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