GENERAL INFO

Title: 000162177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 O 2 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: -1829.15999512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6761 0.2074 0.2509 0.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6627 -135.2345 -131.1252 1.4652 1.5907 3.3898

JOB |

Energies

Energy Value Units
SCF Done: -1829.15994141 Eh
Zero-point correction 0.250870 Eh
Thermal correction to Energy 0.270779 Eh
Thermal correction to Enthalpy 0.271724 Eh
Thermal correction to Gibbs Free Energy 0.200348 Eh
Sum of electronic and zero-point Energies -1828.909071 Eh
Sum of electronic and thermal Energies -1828.889162 Eh
Sum of electronic and thermal Enthalpies -1828.888218 Eh
Sum of electronic and thermal Free Energies -1828.959594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6662 0.2859 0.1882 0.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7834 -130.2972 -136.0462 -1.8786 -1.7886 2.7094

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