GENERAL INFO

Title: 000000329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5147
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: -1501.22729241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6702 -1.9333 3.9679 4.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7457 -93.0049 -111.9805 14.4923 16.9020 -4.7074

JOB |

Energies

Energy Value Units
SCF Done: -1501.22731755 Eh
Zero-point correction 0.201168 Eh
Thermal correction to Energy 0.220791 Eh
Thermal correction to Enthalpy 0.221736 Eh
Thermal correction to Gibbs Free Energy 0.149335 Eh
Sum of electronic and zero-point Energies -1501.026149 Eh
Sum of electronic and thermal Energies -1501.006526 Eh
Sum of electronic and thermal Enthalpies -1501.005582 Eh
Sum of electronic and thermal Free Energies -1501.077983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7229 0.9208 -4.3082 4.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4918 -98.6236 -109.7008 -18.9847 -12.0755 -8.7257

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