GENERAL INFO

Title: 000076327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -1601.79409376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5163 -1.0940 -2.5592 2.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1860 -97.1596 -120.0195 2.7536 9.1108 2.1512

JOB |

Energies

Energy Value Units
SCF Done: -1601.79414405 Eh
Zero-point correction 0.226307 Eh
Thermal correction to Energy 0.244307 Eh
Thermal correction to Enthalpy 0.245251 Eh
Thermal correction to Gibbs Free Energy 0.176433 Eh
Sum of electronic and zero-point Energies -1601.567837 Eh
Sum of electronic and thermal Energies -1601.549838 Eh
Sum of electronic and thermal Enthalpies -1601.548893 Eh
Sum of electronic and thermal Free Energies -1601.617711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5126 1.7101 -2.1958 2.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8478 -98.2441 -118.2950 3.7455 -8.4661 4.1205

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