GENERAL INFO

Title: 000275299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O6
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: -885.453918771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1173 -2.3905 0.2095 4.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8399 -114.1975 -92.5120 -0.8070 -0.8294 3.3277

JOB |

Energies

Energy Value Units
SCF Done: -885.453919179 Eh
Zero-point correction 0.154223 Eh
Thermal correction to Energy 0.169358 Eh
Thermal correction to Enthalpy 0.170302 Eh
Thermal correction to Gibbs Free Energy 0.109990 Eh
Sum of electronic and zero-point Energies -885.299696 Eh
Sum of electronic and thermal Energies -885.284561 Eh
Sum of electronic and thermal Enthalpies -885.283617 Eh
Sum of electronic and thermal Free Energies -885.343930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7736 -2.9043 -0.1919 4.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4847 -114.5685 -92.0239 4.5771 0.6721 0.4525

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