GENERAL INFO

Title: 000152907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 1 O 9 P 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: -1308.84888581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7481 0.4109 -1.5912 4.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3804 -103.4348 -108.6948 -8.4582 -0.6820 12.8943

JOB |

Energies

Energy Value Units
SCF Done: -1308.84891631 Eh
Zero-point correction 0.226725 Eh
Thermal correction to Energy 0.246894 Eh
Thermal correction to Enthalpy 0.247838 Eh
Thermal correction to Gibbs Free Energy 0.175697 Eh
Sum of electronic and zero-point Energies -1308.622191 Eh
Sum of electronic and thermal Energies -1308.602022 Eh
Sum of electronic and thermal Enthalpies -1308.601078 Eh
Sum of electronic and thermal Free Energies -1308.673219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6610 -0.3374 1.7974 4.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7217 -98.1376 -112.1824 4.8675 1.8913 -11.4598

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