GENERAL INFO

Title: 000101298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5 O 4
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: -806.536813449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7362 3.8627 -0.1180 3.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7348 -90.9372 -84.8781 7.2227 -0.2975 0.1191

JOB |

Energies

Energy Value Units
SCF Done: -806.536808870 Eh
Zero-point correction 0.151842 Eh
Thermal correction to Energy 0.165520 Eh
Thermal correction to Enthalpy 0.166464 Eh
Thermal correction to Gibbs Free Energy 0.110663 Eh
Sum of electronic and zero-point Energies -806.384967 Eh
Sum of electronic and thermal Energies -806.371289 Eh
Sum of electronic and thermal Enthalpies -806.370345 Eh
Sum of electronic and thermal Free Energies -806.426145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7276 -3.8662 -0.0063 3.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8676 -91.1293 -84.8762 6.9231 -0.0279 0.0277

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