GENERAL INFO

Title: 000091598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 O 5 P 1 S 1
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: -1388.99901002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2279 0.8310 -1.0400 3.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2236 -91.1884 -97.4185 -7.6531 6.2405 7.3862

JOB |

Energies

Energy Value Units
SCF Done: -1388.99898737 Eh
Zero-point correction 0.199544 Eh
Thermal correction to Energy 0.218836 Eh
Thermal correction to Enthalpy 0.219780 Eh
Thermal correction to Gibbs Free Energy 0.147685 Eh
Sum of electronic and zero-point Energies -1388.799443 Eh
Sum of electronic and thermal Energies -1388.780152 Eh
Sum of electronic and thermal Enthalpies -1388.779207 Eh
Sum of electronic and thermal Free Energies -1388.851303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2324 -1.0815 -0.7597 3.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6879 -97.5739 -90.8927 -10.1664 -2.8811 -7.6141

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