GENERAL INFO

Title: 000158912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -1642.46919365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5703 1.0755 -1.2904 2.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7021 -103.7624 -119.4983 1.2126 1.8930 -1.8205

JOB |

Energies

Energy Value Units
SCF Done: -1642.46921923 Eh
Zero-point correction 0.289956 Eh
Thermal correction to Energy 0.310303 Eh
Thermal correction to Enthalpy 0.311247 Eh
Thermal correction to Gibbs Free Energy 0.238635 Eh
Sum of electronic and zero-point Energies -1642.179263 Eh
Sum of electronic and thermal Energies -1642.158916 Eh
Sum of electronic and thermal Enthalpies -1642.157972 Eh
Sum of electronic and thermal Free Energies -1642.230584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7457 0.8995 -1.1952 2.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0426 -104.3233 -119.7528 -0.6921 2.3572 -0.8723

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