GENERAL INFO

Title: 000079953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50954
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: -608.094263404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4144 -2.2228 -0.3807 4.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5395 -71.4352 -79.1384 -9.1572 1.6426 -1.2303

JOB |

Energies

Energy Value Units
SCF Done: -608.094264036 Eh
Zero-point correction 0.176828 Eh
Thermal correction to Energy 0.189906 Eh
Thermal correction to Enthalpy 0.190850 Eh
Thermal correction to Gibbs Free Energy 0.137346 Eh
Sum of electronic and zero-point Energies -607.917436 Eh
Sum of electronic and thermal Energies -607.904358 Eh
Sum of electronic and thermal Enthalpies -607.903414 Eh
Sum of electronic and thermal Free Energies -607.956918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2280 -2.5871 0.0256 4.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2427 -74.3896 -79.3422 -10.2246 0.0757 0.0470

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