GENERAL INFO

Title: 000094778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 2
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: -608.118846231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6531 1.8639 0.2866 3.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3829 -62.5437 -79.5961 -3.4358 -0.1634 2.2065

JOB |

Energies

Energy Value Units
SCF Done: -608.118866743 Eh
Zero-point correction 0.177092 Eh
Thermal correction to Energy 0.189183 Eh
Thermal correction to Enthalpy 0.190127 Eh
Thermal correction to Gibbs Free Energy 0.137988 Eh
Sum of electronic and zero-point Energies -607.941775 Eh
Sum of electronic and thermal Energies -607.929684 Eh
Sum of electronic and thermal Enthalpies -607.928740 Eh
Sum of electronic and thermal Free Energies -607.980878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6004 1.9576 0.0113 3.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7327 -62.2461 -79.8687 3.0755 0.0057 -0.0351

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