GENERAL INFO

Title: 000193676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 1 O 5 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: -1121.21388789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5976 -1.6214 -1.0404 4.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4377 -101.8811 -103.0860 10.5966 12.1649 -5.4636

JOB |

Energies

Energy Value Units
SCF Done: -1121.21391099 Eh
Zero-point correction 0.203924 Eh
Thermal correction to Energy 0.221505 Eh
Thermal correction to Enthalpy 0.222449 Eh
Thermal correction to Gibbs Free Energy 0.157971 Eh
Sum of electronic and zero-point Energies -1121.009987 Eh
Sum of electronic and thermal Energies -1120.992406 Eh
Sum of electronic and thermal Enthalpies -1120.991462 Eh
Sum of electronic and thermal Free Energies -1121.055940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5585 -1.7425 -0.9785 4.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5439 -102.4243 -102.6570 9.6246 11.6937 -5.6381

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