GENERAL INFO

Title: 000096445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 O 4 P 2 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: -2095.28934613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3821 2.3148 1.0871 2.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1110 -120.7421 -125.9685 4.7912 0.6626 1.9492

JOB |

Energies

Energy Value Units
SCF Done: -2095.28919365 Eh
Zero-point correction 0.283006 Eh
Thermal correction to Energy 0.306112 Eh
Thermal correction to Enthalpy 0.307056 Eh
Thermal correction to Gibbs Free Energy 0.227195 Eh
Sum of electronic and zero-point Energies -2095.006188 Eh
Sum of electronic and thermal Energies -2094.983082 Eh
Sum of electronic and thermal Enthalpies -2094.982138 Eh
Sum of electronic and thermal Free Energies -2095.061998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1498 -2.3915 -1.1875 2.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2910 -119.5742 -125.6133 -4.6223 -0.5927 2.3106

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