GENERAL INFO

Title: 000278767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N3O7P
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: -1380.84216467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2672 -3.3032 7.4636 9.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6448 -134.6816 -131.0361 -5.0350 15.2939 0.6293

JOB |

Energies

Energy Value Units
SCF Done: -1380.84222106 Eh
Zero-point correction 0.225135 Eh
Thermal correction to Energy 0.244663 Eh
Thermal correction to Enthalpy 0.245607 Eh
Thermal correction to Gibbs Free Energy 0.175793 Eh
Sum of electronic and zero-point Energies -1380.617086 Eh
Sum of electronic and thermal Energies -1380.597558 Eh
Sum of electronic and thermal Enthalpies -1380.596614 Eh
Sum of electronic and thermal Free Energies -1380.666428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0804 -1.8577 8.0454 9.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5364 -125.7822 -135.4940 12.1985 -13.6943 -5.6718

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