GENERAL INFO

Title: 000151920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 2 O 8 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: -1282.84626758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4743 -1.9213 0.0985 5.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7763 -129.7408 -95.5325 -8.4969 2.9151 8.6126

JOB |

Energies

Energy Value Units
SCF Done: -1282.84629928 Eh
Zero-point correction 0.125836 Eh
Thermal correction to Energy 0.142650 Eh
Thermal correction to Enthalpy 0.143594 Eh
Thermal correction to Gibbs Free Energy 0.078566 Eh
Sum of electronic and zero-point Energies -1282.720464 Eh
Sum of electronic and thermal Energies -1282.703649 Eh
Sum of electronic and thermal Enthalpies -1282.702705 Eh
Sum of electronic and thermal Free Energies -1282.767734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6314 -1.3672 -0.3037 5.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1660 -132.8513 -93.8470 -5.4026 1.3357 3.8678

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