GENERAL INFO

Title: 000202539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 O 2 P 1 S 3
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: -2079.70670328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6536 0.7262 -3.0136 3.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6632 -121.6606 -132.2524 -8.7836 -0.7244 -1.6807

JOB |

Energies

Energy Value Units
SCF Done: -2079.70678924 Eh
Zero-point correction 0.320846 Eh
Thermal correction to Energy 0.344589 Eh
Thermal correction to Enthalpy 0.345533 Eh
Thermal correction to Gibbs Free Energy 0.263877 Eh
Sum of electronic and zero-point Energies -2079.385944 Eh
Sum of electronic and thermal Energies -2079.362200 Eh
Sum of electronic and thermal Enthalpies -2079.361256 Eh
Sum of electronic and thermal Free Energies -2079.442912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7847 2.2025 2.0750 3.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9851 -128.1738 -121.3950 4.7241 -2.4856 -4.2311

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