GENERAL INFO

Title: 000015415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -1657.06400055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9110 -0.0122 3.1702 4.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3319 -123.1287 -127.4433 -19.0855 -9.1696 2.5021

JOB |

Energies

Energy Value Units
SCF Done: -1657.06395042 Eh
Zero-point correction 0.291115 Eh
Thermal correction to Energy 0.315669 Eh
Thermal correction to Enthalpy 0.316614 Eh
Thermal correction to Gibbs Free Energy 0.234018 Eh
Sum of electronic and zero-point Energies -1656.772836 Eh
Sum of electronic and thermal Energies -1656.748281 Eh
Sum of electronic and thermal Enthalpies -1656.747337 Eh
Sum of electronic and thermal Free Energies -1656.829932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7261 -0.5647 3.2817 4.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0864 -133.1719 -128.5197 -13.6876 10.0817 1.0302

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