GENERAL INFO

Title: 000080161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 N 1 O 6 P 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: -1387.12368408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8682 -2.0926 -0.0424 2.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0044 -98.8507 -96.9989 -9.7411 -1.7864 -9.8130

JOB |

Energies

Energy Value Units
SCF Done: -1387.12352958 Eh
Zero-point correction 0.217758 Eh
Thermal correction to Energy 0.237131 Eh
Thermal correction to Enthalpy 0.238075 Eh
Thermal correction to Gibbs Free Energy 0.168119 Eh
Sum of electronic and zero-point Energies -1386.905772 Eh
Sum of electronic and thermal Energies -1386.886399 Eh
Sum of electronic and thermal Enthalpies -1386.885455 Eh
Sum of electronic and thermal Free Energies -1386.955411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6147 2.2687 0.3456 2.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6901 -96.9577 -100.1588 9.8853 2.2199 -9.7017

Report data Creative Commons License
This HTML file Creative Commons License