GENERAL INFO

Title: 000008702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -645.152604022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3954 -0.6733 -0.5259 8.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7174 -64.6245 -78.0294 4.6095 -0.0893 -1.5314

JOB |

Energies

Energy Value Units
SCF Done: -645.152610344 Eh
Zero-point correction 0.176401 Eh
Thermal correction to Energy 0.188904 Eh
Thermal correction to Enthalpy 0.189848 Eh
Thermal correction to Gibbs Free Energy 0.137383 Eh
Sum of electronic and zero-point Energies -644.976209 Eh
Sum of electronic and thermal Energies -644.963707 Eh
Sum of electronic and thermal Enthalpies -644.962762 Eh
Sum of electronic and thermal Free Energies -645.015228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4080 0.7164 0.0017 8.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0633 -64.6277 -78.1963 5.3065 -0.0252 0.0002

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