GENERAL INFO

Title: 000053118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 O 4 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: -1752.30709187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4285 -2.5481 -1.2494 3.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3757 -108.6628 -120.3758 -7.1826 4.6750 -6.2025

JOB |

Energies

Energy Value Units
SCF Done: -1752.30700829 Eh
Zero-point correction 0.247861 Eh
Thermal correction to Energy 0.268824 Eh
Thermal correction to Enthalpy 0.269768 Eh
Thermal correction to Gibbs Free Energy 0.195261 Eh
Sum of electronic and zero-point Energies -1752.059147 Eh
Sum of electronic and thermal Energies -1752.038185 Eh
Sum of electronic and thermal Enthalpies -1752.037240 Eh
Sum of electronic and thermal Free Energies -1752.111748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8273 -1.7017 -2.5524 3.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0324 -107.3638 -120.8698 -5.8836 3.3987 3.7799

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