GENERAL INFO

Title: 000280817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21O4PS
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: -1546.98709619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5335 -1.6341 -2.5155 3.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6198 -120.2560 -132.8879 -1.8349 -15.7961 -1.8509

JOB |

Energies

Energy Value Units
SCF Done: -1546.98712097 Eh
Zero-point correction 0.318015 Eh
Thermal correction to Energy 0.342377 Eh
Thermal correction to Enthalpy 0.343321 Eh
Thermal correction to Gibbs Free Energy 0.259912 Eh
Sum of electronic and zero-point Energies -1546.669106 Eh
Sum of electronic and thermal Energies -1546.644744 Eh
Sum of electronic and thermal Enthalpies -1546.643800 Eh
Sum of electronic and thermal Free Energies -1546.727209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5051 -1.6772 2.4923 3.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4255 -120.1056 -130.7522 1.5093 -16.0996 3.3309

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