GENERAL INFO

Title: 000094742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 2 N 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: -2287.95713857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0720 2.5239 -0.2232 2.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3195 -128.2448 -132.4063 -0.9412 -2.4826 -0.4118

JOB |

Energies

Energy Value Units
SCF Done: -2287.95720568 Eh
Zero-point correction 0.194186 Eh
Thermal correction to Energy 0.212319 Eh
Thermal correction to Enthalpy 0.213264 Eh
Thermal correction to Gibbs Free Energy 0.144761 Eh
Sum of electronic and zero-point Energies -2287.763019 Eh
Sum of electronic and thermal Energies -2287.744886 Eh
Sum of electronic and thermal Enthalpies -2287.743942 Eh
Sum of electronic and thermal Free Energies -2287.812444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0087 -2.5340 0.0310 2.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1182 -128.1522 -132.6639 0.1143 3.2632 -0.1603

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