GENERAL INFO

Title: 000151022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99541
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: -1282.84005689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2344 2.4427 1.3796 4.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3398 -114.3111 -101.0574 1.1060 10.4088 9.4975

JOB |

Energies

Energy Value Units
SCF Done: -1282.84004705 Eh
Zero-point correction 0.125701 Eh
Thermal correction to Energy 0.142527 Eh
Thermal correction to Enthalpy 0.143471 Eh
Thermal correction to Gibbs Free Energy 0.078489 Eh
Sum of electronic and zero-point Energies -1282.714346 Eh
Sum of electronic and thermal Energies -1282.697520 Eh
Sum of electronic and thermal Enthalpies -1282.696576 Eh
Sum of electronic and thermal Free Energies -1282.761558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4612 -2.0907 1.4081 4.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3143 -115.8249 -100.8825 0.2839 -10.9886 -7.6497

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