GENERAL INFO

Title: 000096198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 4 N 1 P 1 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: -2790.75972899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9520 -0.2385 0.6723 2.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2631 -121.8956 -110.7075 0.5428 1.6987 -3.3218

JOB |

Energies

Energy Value Units
SCF Done: -2790.75984525 Eh
Zero-point correction 0.125205 Eh
Thermal correction to Energy 0.140280 Eh
Thermal correction to Enthalpy 0.141225 Eh
Thermal correction to Gibbs Free Energy 0.079123 Eh
Sum of electronic and zero-point Energies -2790.634640 Eh
Sum of electronic and thermal Energies -2790.619565 Eh
Sum of electronic and thermal Enthalpies -2790.618621 Eh
Sum of electronic and thermal Free Energies -2790.680722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6407 1.8985 -0.5495 2.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2619 -121.1224 -109.6279 0.4519 -1.3834 -0.2870

Report data Creative Commons License
This HTML file Creative Commons License