GENERAL INFO

Title: 000094803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 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: -773.047247887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9371 -6.1507 0.2566 8.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7604 -87.5072 -84.5960 11.3847 1.5546 2.1098

JOB |

Energies

Energy Value Units
SCF Done: -773.047242669 Eh
Zero-point correction 0.150330 Eh
Thermal correction to Energy 0.163198 Eh
Thermal correction to Enthalpy 0.164142 Eh
Thermal correction to Gibbs Free Energy 0.109762 Eh
Sum of electronic and zero-point Energies -772.896913 Eh
Sum of electronic and thermal Energies -772.884044 Eh
Sum of electronic and thermal Enthalpies -772.883100 Eh
Sum of electronic and thermal Free Energies -772.937481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0729 -5.9536 0.9070 8.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9278 -89.1492 -84.2445 -10.7481 4.4953 -0.4515

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