GENERAL INFO

Title: 000174549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 7 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: -1501.22930187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2595 -0.6010 -1.5335 6.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8783 -111.0527 -101.6319 1.7837 -5.3893 4.3986

JOB |

Energies

Energy Value Units
SCF Done: -1501.22920959 Eh
Zero-point correction 0.200836 Eh
Thermal correction to Energy 0.220442 Eh
Thermal correction to Enthalpy 0.221386 Eh
Thermal correction to Gibbs Free Energy 0.149557 Eh
Sum of electronic and zero-point Energies -1501.028373 Eh
Sum of electronic and thermal Energies -1501.008768 Eh
Sum of electronic and thermal Enthalpies -1501.007824 Eh
Sum of electronic and thermal Free Energies -1501.079652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4205 -0.3196 0.7490 6.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5246 -111.4037 -102.1857 -5.6219 4.6122 2.1939

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