GENERAL INFO

Title: 000274553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N2O4P
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: -1022.88816029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2319 -0.8491 3.2925 3.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5848 -85.0447 -99.7666 1.4002 -6.5318 2.1641

JOB |

Energies

Energy Value Units
SCF Done: -1022.88816725 Eh
Zero-point correction 0.162734 Eh
Thermal correction to Energy 0.177430 Eh
Thermal correction to Enthalpy 0.178374 Eh
Thermal correction to Gibbs Free Energy 0.117739 Eh
Sum of electronic and zero-point Energies -1022.725433 Eh
Sum of electronic and thermal Energies -1022.710738 Eh
Sum of electronic and thermal Enthalpies -1022.709793 Eh
Sum of electronic and thermal Free Energies -1022.770428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7181 2.9919 -1.0820 3.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2924 -96.7284 -85.4376 9.5167 -3.0025 2.8556

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