GENERAL INFO

Title: 000165802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 5 N 2 O 2 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: -603.823044768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1033 0.3108 0.3524 3.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6493 -29.4951 -38.6581 -0.6535 -8.0171 0.0656

JOB |

Energies

Energy Value Units
SCF Done: -603.823043125 Eh
Zero-point correction 0.071224 Eh
Thermal correction to Energy 0.078084 Eh
Thermal correction to Enthalpy 0.079028 Eh
Thermal correction to Gibbs Free Energy 0.041526 Eh
Sum of electronic and zero-point Energies -603.751819 Eh
Sum of electronic and thermal Energies -603.744959 Eh
Sum of electronic and thermal Enthalpies -603.744015 Eh
Sum of electronic and thermal Free Energies -603.781518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1385 2.6872 1.6157 3.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5469 -34.6531 -39.6413 -2.6620 -5.6521 -6.7945

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