GENERAL INFO

Title: 000149133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 5 O 7 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: -1605.62884311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2478 11.0854 -1.0691 11.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8398 -165.6777 -159.5767 -3.9295 11.4696 -8.3742

JOB |

Energies

Energy Value Units
SCF Done: -1605.62882785 Eh
Zero-point correction 0.276767 Eh
Thermal correction to Energy 0.299263 Eh
Thermal correction to Enthalpy 0.300207 Eh
Thermal correction to Gibbs Free Energy 0.224924 Eh
Sum of electronic and zero-point Energies -1605.352061 Eh
Sum of electronic and thermal Energies -1605.329565 Eh
Sum of electronic and thermal Enthalpies -1605.328621 Eh
Sum of electronic and thermal Free Energies -1605.403904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0623 10.4889 1.5987 11.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7165 -162.9422 -158.2287 -1.8556 9.8736 8.7318

Report data Creative Commons License
This HTML file Creative Commons License