GENERAL INFO

Title: 000005463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 2 O 8 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: -1441.23724371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3860 0.8053 3.1937 7.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8578 -144.9573 -125.0258 11.3237 0.8035 -7.0995

JOB |

Energies

Energy Value Units
SCF Done: -1441.23720305 Eh
Zero-point correction 0.263131 Eh
Thermal correction to Energy 0.285972 Eh
Thermal correction to Enthalpy 0.286917 Eh
Thermal correction to Gibbs Free Energy 0.205398 Eh
Sum of electronic and zero-point Energies -1440.974072 Eh
Sum of electronic and thermal Energies -1440.951231 Eh
Sum of electronic and thermal Enthalpies -1440.950287 Eh
Sum of electronic and thermal Free Energies -1441.031805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5090 -1.0780 2.8443 7.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4679 -147.8766 -123.2354 10.2537 2.2793 3.3130

Report data Creative Commons License
This HTML file Creative Commons License