GENERAL INFO

Title: 000029143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 2 O 6 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: -1363.28129043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6811 -0.0632 1.4555 3.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3333 -137.3836 -121.9514 26.4910 -16.3284 -3.9972

JOB |

Energies

Energy Value Units
SCF Done: -1363.28111597 Eh
Zero-point correction 0.198763 Eh
Thermal correction to Energy 0.217888 Eh
Thermal correction to Enthalpy 0.218832 Eh
Thermal correction to Gibbs Free Energy 0.147836 Eh
Sum of electronic and zero-point Energies -1363.082353 Eh
Sum of electronic and thermal Energies -1363.063228 Eh
Sum of electronic and thermal Enthalpies -1363.062284 Eh
Sum of electronic and thermal Free Energies -1363.133280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7052 -0.2276 1.3939 3.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4968 -133.6629 -123.8457 27.7955 -11.1991 -7.1655

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