GENERAL INFO

Title: 000074386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 2 O 1 P 1 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: -2520.55575675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2934 1.1947 -1.8852 2.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7696 -132.2459 -133.6608 -9.3980 -3.5667 9.3907

JOB |

Energies

Energy Value Units
SCF Done: -2520.55564834 Eh
Zero-point correction 0.208123 Eh
Thermal correction to Energy 0.226100 Eh
Thermal correction to Enthalpy 0.227044 Eh
Thermal correction to Gibbs Free Energy 0.159704 Eh
Sum of electronic and zero-point Energies -2520.347526 Eh
Sum of electronic and thermal Energies -2520.329549 Eh
Sum of electronic and thermal Enthalpies -2520.328605 Eh
Sum of electronic and thermal Free Energies -2520.395945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2628 -1.3117 -1.8284 2.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1118 -129.7414 -133.2566 -9.2336 2.7800 -9.7092

Report data Creative Commons License
This HTML file Creative Commons License