GENERAL INFO

Title: 000117524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 5 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: -1749.97947583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2100 3.1856 -0.8417 5.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0669 -100.4865 -122.0266 7.3236 -0.5474 -4.4537

JOB |

Energies

Energy Value Units
SCF Done: -1749.97912169 Eh
Zero-point correction 0.216730 Eh
Thermal correction to Energy 0.236997 Eh
Thermal correction to Enthalpy 0.237941 Eh
Thermal correction to Gibbs Free Energy 0.164306 Eh
Sum of electronic and zero-point Energies -1749.762391 Eh
Sum of electronic and thermal Energies -1749.742125 Eh
Sum of electronic and thermal Enthalpies -1749.741181 Eh
Sum of electronic and thermal Free Energies -1749.814815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8404 -3.5988 -0.9329 5.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9052 -99.6178 -120.8207 11.2430 -2.4024 5.8201

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