GENERAL INFO

Title: 000205680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23O3PS
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: -1434.96880946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8284 0.2274 0.0800 0.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0369 -114.0829 -114.3635 5.9881 -8.7626 4.9898

JOB |

Energies

Energy Value Units
SCF Done: -1434.96875795 Eh
Zero-point correction 0.332995 Eh
Thermal correction to Energy 0.355021 Eh
Thermal correction to Enthalpy 0.355965 Eh
Thermal correction to Gibbs Free Energy 0.281062 Eh
Sum of electronic and zero-point Energies -1434.635763 Eh
Sum of electronic and thermal Energies -1434.613737 Eh
Sum of electronic and thermal Enthalpies -1434.612793 Eh
Sum of electronic and thermal Free Energies -1434.687696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8211 -0.0286 0.2633 0.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8786 -118.1786 -109.6984 10.4513 -0.7096 2.3900

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