GENERAL INFO

Title: 000021358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 4 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: -1753.43088174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7337 0.9469 2.4673 4.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4600 -110.2702 -121.7727 -7.3777 -2.1484 0.5866

JOB |

Energies

Energy Value Units
SCF Done: -1753.43073813 Eh
Zero-point correction 0.269474 Eh
Thermal correction to Energy 0.291160 Eh
Thermal correction to Enthalpy 0.292104 Eh
Thermal correction to Gibbs Free Energy 0.214442 Eh
Sum of electronic and zero-point Energies -1753.161264 Eh
Sum of electronic and thermal Energies -1753.139578 Eh
Sum of electronic and thermal Enthalpies -1753.138634 Eh
Sum of electronic and thermal Free Energies -1753.216296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6996 -1.6216 -2.1486 4.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0332 -107.0916 -122.2289 11.5172 -1.1361 -0.4938

Report data Creative Commons License
This HTML file Creative Commons License