GENERAL INFO

Title: 000298825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19O2PS
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: -1395.50628742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0092 -3.4437 0.4358 3.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1083 -122.2522 -124.4441 1.7261 -1.0276 -0.4381

JOB |

Energies

Energy Value Units
SCF Done: -1395.50628386 Eh
Zero-point correction 0.294206 Eh
Thermal correction to Energy 0.312391 Eh
Thermal correction to Enthalpy 0.313335 Eh
Thermal correction to Gibbs Free Energy 0.247058 Eh
Sum of electronic and zero-point Energies -1395.212077 Eh
Sum of electronic and thermal Energies -1395.193893 Eh
Sum of electronic and thermal Enthalpies -1395.192949 Eh
Sum of electronic and thermal Free Energies -1395.259226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1818 -3.4158 -0.0112 3.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5913 -120.3783 -124.5398 -3.5191 -0.1016 -0.1665

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