GENERAL INFO

Title: 000135467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 Cl 1 O 2 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: -2101.84971878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8232 -0.1515 1.7647 2.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0781 -127.2035 -131.3990 -3.6533 1.1071 1.9478

JOB |

Energies

Energy Value Units
SCF Done: -2101.84963193 Eh
Zero-point correction 0.281412 Eh
Thermal correction to Energy 0.302558 Eh
Thermal correction to Enthalpy 0.303502 Eh
Thermal correction to Gibbs Free Energy 0.227493 Eh
Sum of electronic and zero-point Energies -2101.568220 Eh
Sum of electronic and thermal Energies -2101.547074 Eh
Sum of electronic and thermal Enthalpies -2101.546130 Eh
Sum of electronic and thermal Free Energies -2101.622139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7574 0.7118 -1.6928 2.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1918 -126.3367 -129.8503 6.7709 -1.3263 2.5048

Report data Creative Commons License
This HTML file Creative Commons License