GENERAL INFO

Title: 000061039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 O 4 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: -1787.87700714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3296 -3.1491 1.3637 5.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1967 -101.7880 -125.2453 16.9762 -7.5411 2.3427

JOB |

Energies

Energy Value Units
SCF Done: -1787.87696537 Eh
Zero-point correction 0.208368 Eh
Thermal correction to Energy 0.228235 Eh
Thermal correction to Enthalpy 0.229179 Eh
Thermal correction to Gibbs Free Energy 0.156484 Eh
Sum of electronic and zero-point Energies -1787.668597 Eh
Sum of electronic and thermal Energies -1787.648730 Eh
Sum of electronic and thermal Enthalpies -1787.647786 Eh
Sum of electronic and thermal Free Energies -1787.720481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3119 3.2848 1.0665 5.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7419 -102.6157 -124.9030 17.9954 7.1165 -4.1929

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