GENERAL INFO

Title: 000067609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 O 1 P 1 S 2
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: -1758.80362122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8711 -1.3234 -2.2483 2.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7437 -125.0419 -144.5328 1.9286 9.1794 1.3540

JOB |

Energies

Energy Value Units
SCF Done: -1758.80357186 Eh
Zero-point correction 0.337805 Eh
Thermal correction to Energy 0.360893 Eh
Thermal correction to Enthalpy 0.361837 Eh
Thermal correction to Gibbs Free Energy 0.282465 Eh
Sum of electronic and zero-point Energies -1758.465767 Eh
Sum of electronic and thermal Energies -1758.442679 Eh
Sum of electronic and thermal Enthalpies -1758.441735 Eh
Sum of electronic and thermal Free Energies -1758.521107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8907 1.8223 -1.8575 2.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4530 -125.7011 -143.3839 3.0171 -8.2332 3.4645

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