GENERAL INFO

Title: 000066559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 O 3
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: -605.877978755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4256 -0.8747 1.3018 6.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3793 -59.9748 -71.5006 0.6942 3.1442 -0.5322

JOB |

Energies

Energy Value Units
SCF Done: -605.877986696 Eh
Zero-point correction 0.147675 Eh
Thermal correction to Energy 0.158930 Eh
Thermal correction to Enthalpy 0.159874 Eh
Thermal correction to Gibbs Free Energy 0.110327 Eh
Sum of electronic and zero-point Energies -605.730311 Eh
Sum of electronic and thermal Energies -605.719057 Eh
Sum of electronic and thermal Enthalpies -605.718113 Eh
Sum of electronic and thermal Free Energies -605.767660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4688 0.1536 1.3700 6.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1366 -60.2405 -71.7455 1.1625 -3.3880 0.2588

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