GENERAL INFO

Title: 000026595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 O 5 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: -1941.45981941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7748 -1.2622 -3.3960 7.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1429 -122.4981 -142.9671 6.8023 22.2106 -0.4940

JOB |

Energies

Energy Value Units
SCF Done: -1941.45980682 Eh
Zero-point correction 0.268055 Eh
Thermal correction to Energy 0.291631 Eh
Thermal correction to Enthalpy 0.292575 Eh
Thermal correction to Gibbs Free Energy 0.211026 Eh
Sum of electronic and zero-point Energies -1941.191751 Eh
Sum of electronic and thermal Energies -1941.168176 Eh
Sum of electronic and thermal Enthalpies -1941.167232 Eh
Sum of electronic and thermal Free Energies -1941.248781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8239 -1.2036 3.3186 7.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3404 -122.2296 -143.3533 -6.7915 22.9525 0.5494

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