GENERAL INFO

Title: 000226547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N3O10P
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: -1948.56468761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0897 0.0528 -1.5882 1.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3765 -171.9846 -203.1825 0.4361 4.0343 0.3850

JOB |

Energies

Energy Value Units
SCF Done: -1948.56461222 Eh
Zero-point correction 0.286139 Eh
Thermal correction to Energy 0.313905 Eh
Thermal correction to Enthalpy 0.314849 Eh
Thermal correction to Gibbs Free Energy 0.224150 Eh
Sum of electronic and zero-point Energies -1948.278474 Eh
Sum of electronic and thermal Energies -1948.250707 Eh
Sum of electronic and thermal Enthalpies -1948.249763 Eh
Sum of electronic and thermal Free Energies -1948.340462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1217 -0.0449 1.5862 1.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3389 -172.1617 -203.7182 -0.8637 -4.5399 -0.0484

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