GENERAL INFO

Title: 000074390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 O 3 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: -1830.58214028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3517 -0.7837 0.2611 0.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8685 -110.6267 -142.4289 7.7187 3.0909 1.2121

JOB |

Energies

Energy Value Units
SCF Done: -1830.58215617 Eh
Zero-point correction 0.289326 Eh
Thermal correction to Energy 0.312272 Eh
Thermal correction to Enthalpy 0.313216 Eh
Thermal correction to Gibbs Free Energy 0.230870 Eh
Sum of electronic and zero-point Energies -1830.292830 Eh
Sum of electronic and thermal Energies -1830.269884 Eh
Sum of electronic and thermal Enthalpies -1830.268940 Eh
Sum of electronic and thermal Free Energies -1830.351287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3854 -0.7518 -0.3049 0.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3569 -110.0318 -142.4148 -7.9896 1.9052 1.1974

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