GENERAL INFO

Title: 000161647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 2 O 10 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: -1552.26693849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8903 1.2161 0.3434 3.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0012 -135.9695 -123.5530 34.5251 -3.4833 -5.8543

JOB |

Energies

Energy Value Units
SCF Done: -1552.26699658 Eh
Zero-point correction 0.244161 Eh
Thermal correction to Energy 0.267009 Eh
Thermal correction to Enthalpy 0.267953 Eh
Thermal correction to Gibbs Free Energy 0.189733 Eh
Sum of electronic and zero-point Energies -1552.022836 Eh
Sum of electronic and thermal Energies -1551.999987 Eh
Sum of electronic and thermal Enthalpies -1551.999043 Eh
Sum of electronic and thermal Free Energies -1552.077263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9594 1.0429 0.3300 3.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7551 -140.5499 -123.2656 35.6341 -4.8703 -4.8340

Report data Creative Commons License
This HTML file Creative Commons License