GENERAL INFO

Title: 000029764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22210
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: -1388.98866315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6295 2.0433 3.2291 3.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6616 -92.0070 -108.2744 4.8046 -6.8854 -3.5138

JOB |

Energies

Energy Value Units
SCF Done: -1388.98858713 Eh
Zero-point correction 0.198664 Eh
Thermal correction to Energy 0.217971 Eh
Thermal correction to Enthalpy 0.218915 Eh
Thermal correction to Gibbs Free Energy 0.147817 Eh
Sum of electronic and zero-point Energies -1388.789923 Eh
Sum of electronic and thermal Energies -1388.770616 Eh
Sum of electronic and thermal Enthalpies -1388.769672 Eh
Sum of electronic and thermal Free Energies -1388.840770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6004 1.8513 -3.3486 3.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1753 -91.2060 -106.7405 -6.8622 -7.4472 4.3416

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