GENERAL INFO

Title: 000170605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 Cl 1 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: -1869.71293291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2108 4.1974 0.5909 4.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8997 -96.2451 -96.5619 7.1121 3.5866 0.8267

JOB |

Energies

Energy Value Units
SCF Done: -1869.71291910 Eh
Zero-point correction 0.167256 Eh
Thermal correction to Energy 0.182522 Eh
Thermal correction to Enthalpy 0.183466 Eh
Thermal correction to Gibbs Free Energy 0.121476 Eh
Sum of electronic and zero-point Energies -1869.545664 Eh
Sum of electronic and thermal Energies -1869.530397 Eh
Sum of electronic and thermal Enthalpies -1869.529453 Eh
Sum of electronic and thermal Free Energies -1869.591443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1300 3.5690 -0.5650 4.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5190 -87.4606 -96.7889 6.5620 2.0342 0.9964

Report data Creative Commons License
This HTML file Creative Commons License