GENERAL INFO

Title: 000014481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 O 6 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: -1822.91880463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3015 -2.0178 -2.8155 3.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2401 -100.2391 -107.0942 1.7609 5.5869 3.9121

JOB |

Energies

Energy Value Units
SCF Done: -1822.91864805 Eh
Zero-point correction 0.178554 Eh
Thermal correction to Energy 0.197577 Eh
Thermal correction to Enthalpy 0.198521 Eh
Thermal correction to Gibbs Free Energy 0.128378 Eh
Sum of electronic and zero-point Energies -1822.740094 Eh
Sum of electronic and thermal Energies -1822.721071 Eh
Sum of electronic and thermal Enthalpies -1822.720127 Eh
Sum of electronic and thermal Free Energies -1822.790270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7983 3.3052 0.7298 3.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8202 -100.4331 -107.0763 -7.6890 -0.0385 -1.9925

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