GENERAL INFO

Title: 000211675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2N2S2
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: -2211.79539319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2622 4.8947 0.0947 5.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2567 -135.1288 -118.0590 9.6015 -9.3107 6.4811

JOB |

Energies

Energy Value Units
SCF Done: -2211.79538880 Eh
Zero-point correction 0.182858 Eh
Thermal correction to Energy 0.199046 Eh
Thermal correction to Enthalpy 0.199990 Eh
Thermal correction to Gibbs Free Energy 0.135660 Eh
Sum of electronic and zero-point Energies -2211.612530 Eh
Sum of electronic and thermal Energies -2211.596343 Eh
Sum of electronic and thermal Enthalpies -2211.595399 Eh
Sum of electronic and thermal Free Energies -2211.659729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0895 3.7810 -3.9921 5.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8658 -123.2538 -122.7887 -15.2217 4.4885 9.1398

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