GENERAL INFO

Title: 000205681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23O3PS
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: -1434.96592240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6479 0.8274 0.8897 1.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6505 -112.5069 -117.0382 7.8429 -6.4978 5.4037

JOB |

Energies

Energy Value Units
SCF Done: -1434.96571084 Eh
Zero-point correction 0.333326 Eh
Thermal correction to Energy 0.355211 Eh
Thermal correction to Enthalpy 0.356155 Eh
Thermal correction to Gibbs Free Energy 0.279597 Eh
Sum of electronic and zero-point Energies -1434.632385 Eh
Sum of electronic and thermal Energies -1434.610500 Eh
Sum of electronic and thermal Enthalpies -1434.609556 Eh
Sum of electronic and thermal Free Energies -1434.686114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6176 -1.0446 0.6510 1.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7615 -109.8692 -120.8673 5.8395 8.0927 -3.8636

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