GENERAL INFO

Title: 000017306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -1524.71725690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4105 -2.2100 2.3674 3.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3411 -88.3929 -100.4957 1.5389 -0.5257 0.5831

JOB |

Energies

Energy Value Units
SCF Done: -1524.71725301 Eh
Zero-point correction 0.207809 Eh
Thermal correction to Energy 0.224705 Eh
Thermal correction to Enthalpy 0.225649 Eh
Thermal correction to Gibbs Free Energy 0.159597 Eh
Sum of electronic and zero-point Energies -1524.509444 Eh
Sum of electronic and thermal Energies -1524.492548 Eh
Sum of electronic and thermal Enthalpies -1524.491604 Eh
Sum of electronic and thermal Free Energies -1524.557656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0030 2.2854 2.1049 3.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8869 -86.9809 -98.9418 4.5274 0.4186 -1.0545

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