GENERAL INFO

Title: 000230833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O2
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: -608.148296710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9304 3.7241 -0.1608 6.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4340 -72.1710 -79.6925 -3.9375 0.1327 -0.2445

JOB |

Energies

Energy Value Units
SCF Done: -608.148298016 Eh
Zero-point correction 0.177421 Eh
Thermal correction to Energy 0.189862 Eh
Thermal correction to Enthalpy 0.190806 Eh
Thermal correction to Gibbs Free Energy 0.137403 Eh
Sum of electronic and zero-point Energies -607.970877 Eh
Sum of electronic and thermal Energies -607.958436 Eh
Sum of electronic and thermal Enthalpies -607.957492 Eh
Sum of electronic and thermal Free Energies -608.010895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9128 3.7507 0.0008 6.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8484 -72.2142 -79.7002 -3.7076 0.0113 0.0068

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