GENERAL INFO

Title: 000107158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -1735.57262737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2441 6.1566 -0.2853 6.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3752 -152.0367 -141.8957 9.2892 2.8898 3.4507

JOB |

Energies

Energy Value Units
SCF Done: -1735.57257441 Eh
Zero-point correction 0.345572 Eh
Thermal correction to Energy 0.373108 Eh
Thermal correction to Enthalpy 0.374052 Eh
Thermal correction to Gibbs Free Energy 0.284222 Eh
Sum of electronic and zero-point Energies -1735.227002 Eh
Sum of electronic and thermal Energies -1735.199467 Eh
Sum of electronic and thermal Enthalpies -1735.198523 Eh
Sum of electronic and thermal Free Energies -1735.288353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5035 6.1479 -0.0196 6.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4254 -149.7559 -140.9976 6.8658 5.5704 3.9662

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