GENERAL INFO

Title: 000162069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -683.344764469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6329 4.7313 -0.1155 5.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4969 -71.8359 -85.0319 16.9128 -0.3896 -0.2990

JOB |

Energies

Energy Value Units
SCF Done: -683.344754987 Eh
Zero-point correction 0.182912 Eh
Thermal correction to Energy 0.195352 Eh
Thermal correction to Enthalpy 0.196296 Eh
Thermal correction to Gibbs Free Energy 0.143847 Eh
Sum of electronic and zero-point Energies -683.161843 Eh
Sum of electronic and thermal Energies -683.149403 Eh
Sum of electronic and thermal Enthalpies -683.148459 Eh
Sum of electronic and thermal Free Energies -683.200908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7142 4.7038 0.0184 5.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9589 -72.5447 -85.0389 -16.8829 -0.0269 -0.0014

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