GENERAL INFO

Title: 000075773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 O 4 P 1 S 1
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: -1545.75635141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3805 -2.4724 2.0075 4.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6960 -121.8177 -118.9970 -8.9901 5.4430 2.1811

JOB |

Energies

Energy Value Units
SCF Done: -1545.75621199 Eh
Zero-point correction 0.296431 Eh
Thermal correction to Energy 0.318537 Eh
Thermal correction to Enthalpy 0.319481 Eh
Thermal correction to Gibbs Free Energy 0.238686 Eh
Sum of electronic and zero-point Energies -1545.459781 Eh
Sum of electronic and thermal Energies -1545.437675 Eh
Sum of electronic and thermal Enthalpies -1545.436731 Eh
Sum of electronic and thermal Free Energies -1545.517526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9020 -3.4096 -1.2371 4.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0002 -123.5897 -120.1025 -9.1357 -5.5239 -3.6722

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