GENERAL INFO

Title: 000033294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 O 3 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: -1471.85426969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6531 0.5709 -4.0879 4.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3749 -109.8069 -137.8909 -1.2654 -8.1694 -1.6091

JOB |

Energies

Energy Value Units
SCF Done: -1471.85421344 Eh
Zero-point correction 0.315903 Eh
Thermal correction to Energy 0.337248 Eh
Thermal correction to Enthalpy 0.338192 Eh
Thermal correction to Gibbs Free Energy 0.262444 Eh
Sum of electronic and zero-point Energies -1471.538311 Eh
Sum of electronic and thermal Energies -1471.516966 Eh
Sum of electronic and thermal Enthalpies -1471.516021 Eh
Sum of electronic and thermal Free Energies -1471.591770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9237 0.7321 -4.0096 4.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2661 -109.6689 -135.2017 -1.2316 -8.8886 -0.3645

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