GENERAL INFO

Title: 000123075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 3 O 6
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: -884.034415589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1351 3.9626 0.0002 4.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8273 -85.4558 -95.7532 1.7589 0.0061 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -884.034409161 Eh
Zero-point correction 0.128055 Eh
Thermal correction to Energy 0.141091 Eh
Thermal correction to Enthalpy 0.142035 Eh
Thermal correction to Gibbs Free Energy 0.087230 Eh
Sum of electronic and zero-point Energies -883.906354 Eh
Sum of electronic and thermal Energies -883.893318 Eh
Sum of electronic and thermal Enthalpies -883.892374 Eh
Sum of electronic and thermal Free Energies -883.947180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0670 3.9816 -0.0002 4.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7176 -85.6328 -95.7530 -2.2872 0.0064 -0.0113

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