GENERAL INFO

Title: 000107156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -2058.42850084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2187 5.0958 1.8217 5.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3877 -151.1677 -152.2303 -11.7928 3.7657 -3.9114

JOB |

Energies

Energy Value Units
SCF Done: -2058.42850600 Eh
Zero-point correction 0.344603 Eh
Thermal correction to Energy 0.373110 Eh
Thermal correction to Enthalpy 0.374054 Eh
Thermal correction to Gibbs Free Energy 0.281113 Eh
Sum of electronic and zero-point Energies -2058.083903 Eh
Sum of electronic and thermal Energies -2058.055396 Eh
Sum of electronic and thermal Enthalpies -2058.054452 Eh
Sum of electronic and thermal Free Energies -2058.147393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3152 5.3091 0.8062 5.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5070 -147.4383 -152.0197 -9.5179 1.9682 -1.4081

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