GENERAL INFO

Title: 000252510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20O5P2S
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: -1772.44216559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2941 -2.0251 -1.8085 3.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1061 -115.4637 -120.6754 7.1647 9.2918 1.0680

JOB |

Energies

Energy Value Units
SCF Done: -1772.44195662 Eh
Zero-point correction 0.284998 Eh
Thermal correction to Energy 0.308369 Eh
Thermal correction to Enthalpy 0.309313 Eh
Thermal correction to Gibbs Free Energy 0.229020 Eh
Sum of electronic and zero-point Energies -1772.156959 Eh
Sum of electronic and thermal Energies -1772.133588 Eh
Sum of electronic and thermal Enthalpies -1772.132644 Eh
Sum of electronic and thermal Free Energies -1772.212937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2713 2.5281 1.6091 3.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1894 -120.2859 -117.0275 -2.5484 -9.8153 -2.5602

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