GENERAL INFO

Title: 000107157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86152
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: -2058.41723455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0416 1.7965 1.1565 2.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5540 -156.3757 -149.4013 -9.3337 8.4461 4.1144

JOB |

Energies

Energy Value Units
SCF Done: -2058.41709370 Eh
Zero-point correction 0.345904 Eh
Thermal correction to Energy 0.374361 Eh
Thermal correction to Enthalpy 0.375305 Eh
Thermal correction to Gibbs Free Energy 0.281382 Eh
Sum of electronic and zero-point Energies -2058.071189 Eh
Sum of electronic and thermal Energies -2058.042733 Eh
Sum of electronic and thermal Enthalpies -2058.041789 Eh
Sum of electronic and thermal Free Energies -2058.135712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7614 -1.7559 1.4083 2.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3661 -159.3599 -148.3677 -3.8275 -6.6377 -4.0797

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