GENERAL INFO

Title: 000087949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 2 P 2 S 4
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: -2965.69353021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6138 -10.6478 1.6489 10.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8424 -188.6860 -178.2076 3.1976 -10.9011 -6.8270

JOB |

Energies

Energy Value Units
SCF Done: -2965.69351879 Eh
Zero-point correction 0.250575 Eh
Thermal correction to Energy 0.275009 Eh
Thermal correction to Enthalpy 0.275953 Eh
Thermal correction to Gibbs Free Energy 0.193376 Eh
Sum of electronic and zero-point Energies -2965.442944 Eh
Sum of electronic and thermal Energies -2965.418510 Eh
Sum of electronic and thermal Enthalpies -2965.417566 Eh
Sum of electronic and thermal Free Energies -2965.500143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9511 10.4421 0.9742 10.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1326 -174.1845 -181.5045 2.8972 5.3917 5.6609

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