GENERAL INFO

Title: 000069442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -923.300123520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 2.1185 0.1038 2.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8056 -118.3514 -98.4485 -0.0230 -0.3369 1.0653

JOB |

Energies

Energy Value Units
SCF Done: -923.300135704 Eh
Zero-point correction 0.156145 Eh
Thermal correction to Energy 0.172161 Eh
Thermal correction to Enthalpy 0.173105 Eh
Thermal correction to Gibbs Free Energy 0.109779 Eh
Sum of electronic and zero-point Energies -923.143991 Eh
Sum of electronic and thermal Energies -923.127975 Eh
Sum of electronic and thermal Enthalpies -923.127031 Eh
Sum of electronic and thermal Free Energies -923.190357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 2.1206 0.0414 2.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8174 -118.3435 -98.5163 0.0074 -0.0239 1.6675

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