GENERAL INFO

Title: 000159117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1788.12455812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0441 -0.3769 -0.5531 3.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2777 -108.2011 -112.1009 -0.8423 9.3401 -11.8509

JOB |

Energies

Energy Value Units
SCF Done: -1788.12447715 Eh
Zero-point correction 0.221093 Eh
Thermal correction to Energy 0.242309 Eh
Thermal correction to Enthalpy 0.243253 Eh
Thermal correction to Gibbs Free Energy 0.167616 Eh
Sum of electronic and zero-point Energies -1787.903384 Eh
Sum of electronic and thermal Energies -1787.882168 Eh
Sum of electronic and thermal Enthalpies -1787.881224 Eh
Sum of electronic and thermal Free Energies -1787.956861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9708 -0.1271 0.9378 3.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1269 -105.7412 -116.1305 8.0472 4.1340 -9.4002

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