GENERAL INFO

Title: 000029959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 1 O 5 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: -1008.26256657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2009 1.0557 -1.0107 1.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7655 -84.1181 -90.3863 8.7710 19.7587 2.6646

JOB |

Energies

Energy Value Units
SCF Done: -1008.26254834 Eh
Zero-point correction 0.211352 Eh
Thermal correction to Energy 0.228580 Eh
Thermal correction to Enthalpy 0.229524 Eh
Thermal correction to Gibbs Free Energy 0.163131 Eh
Sum of electronic and zero-point Energies -1008.051197 Eh
Sum of electronic and thermal Energies -1008.033968 Eh
Sum of electronic and thermal Enthalpies -1008.033024 Eh
Sum of electronic and thermal Free Energies -1008.099417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0728 -0.2939 1.4435 1.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3472 -81.4256 -92.6374 -18.1853 -10.7600 -2.7102

Report data Creative Commons License
This HTML file Creative Commons License