GENERAL INFO

Title: 000224216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Cl2S2
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: -2334.35297764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0432 -0.2569 -0.0820 1.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4131 -149.0349 -142.7005 2.6896 1.5518 1.1549

JOB |

Energies

Energy Value Units
SCF Done: -2334.35290661 Eh
Zero-point correction 0.272119 Eh
Thermal correction to Energy 0.291437 Eh
Thermal correction to Enthalpy 0.292381 Eh
Thermal correction to Gibbs Free Energy 0.219914 Eh
Sum of electronic and zero-point Energies -2334.080787 Eh
Sum of electronic and thermal Energies -2334.061469 Eh
Sum of electronic and thermal Enthalpies -2334.060525 Eh
Sum of electronic and thermal Free Energies -2334.132992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0479 0.2503 0.0135 1.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5039 -148.0680 -143.5622 -2.1952 -0.6441 2.4720

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