GENERAL INFO

Title: 000011817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 3 O 7
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: -959.163580688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1134 0.0002 -1.8198 2.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7505 -118.3033 -93.8909 0.0001 -2.6183 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -959.163588600 Eh
Zero-point correction 0.132587 Eh
Thermal correction to Energy 0.148074 Eh
Thermal correction to Enthalpy 0.149018 Eh
Thermal correction to Gibbs Free Energy 0.088051 Eh
Sum of electronic and zero-point Energies -959.031002 Eh
Sum of electronic and thermal Energies -959.015514 Eh
Sum of electronic and thermal Enthalpies -959.014570 Eh
Sum of electronic and thermal Free Energies -959.075537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2281 -0.0008 -1.6778 2.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3698 -118.3025 -94.4911 -0.0043 -3.3593 0.0010

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