GENERAL INFO

Title: 000005642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 2 O 9 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: -1477.13605533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1063 -4.8323 1.1236 5.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7636 -126.1939 -136.1972 10.9560 -16.2086 11.2489

JOB |

Energies

Energy Value Units
SCF Done: -1477.13598567 Eh
Zero-point correction 0.240992 Eh
Thermal correction to Energy 0.261776 Eh
Thermal correction to Enthalpy 0.262720 Eh
Thermal correction to Gibbs Free Energy 0.191221 Eh
Sum of electronic and zero-point Energies -1476.894993 Eh
Sum of electronic and thermal Energies -1476.874210 Eh
Sum of electronic and thermal Enthalpies -1476.873266 Eh
Sum of electronic and thermal Free Energies -1476.944765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7482 4.9634 0.8044 5.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8233 -121.6925 -133.4891 0.0193 17.6447 -5.5125

Report data Creative Commons License
This HTML file Creative Commons License