GENERAL INFO

Title: 000188955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 5 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: -1378.03297543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9575 -3.3769 -0.5965 3.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0686 -122.6407 -131.5981 5.9659 -6.6899 3.3044

JOB |

Energies

Energy Value Units
SCF Done: -1378.03296258 Eh
Zero-point correction 0.237557 Eh
Thermal correction to Energy 0.256260 Eh
Thermal correction to Enthalpy 0.257204 Eh
Thermal correction to Gibbs Free Energy 0.188626 Eh
Sum of electronic and zero-point Energies -1377.795406 Eh
Sum of electronic and thermal Energies -1377.776703 Eh
Sum of electronic and thermal Enthalpies -1377.775759 Eh
Sum of electronic and thermal Free Energies -1377.844337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9486 3.3764 0.6293 3.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7930 -121.7979 -132.3334 2.0185 7.8116 0.6197

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