GENERAL INFO

Title: 000225850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23O3PS
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: -1396.93867968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7243 -2.9429 -2.1370 3.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7808 -114.4574 -111.5821 6.8587 3.3703 -7.3093

JOB |

Energies

Energy Value Units
SCF Done: -1396.93854210 Eh
Zero-point correction 0.330823 Eh
Thermal correction to Energy 0.351261 Eh
Thermal correction to Enthalpy 0.352205 Eh
Thermal correction to Gibbs Free Energy 0.278209 Eh
Sum of electronic and zero-point Energies -1396.607719 Eh
Sum of electronic and thermal Energies -1396.587281 Eh
Sum of electronic and thermal Enthalpies -1396.586337 Eh
Sum of electronic and thermal Free Energies -1396.660333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3758 -0.1253 -3.6883 3.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2017 -105.8336 -121.0330 1.3825 5.6743 0.0966

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