GENERAL INFO

Title: 000219403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128910
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: -608.105242812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8079 3.8695 -0.0095 4.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2528 -70.9774 -79.6932 16.5570 -0.0378 -0.0224

JOB |

Energies

Energy Value Units
SCF Done: -608.105237861 Eh
Zero-point correction 0.176299 Eh
Thermal correction to Energy 0.188177 Eh
Thermal correction to Enthalpy 0.189121 Eh
Thermal correction to Gibbs Free Energy 0.137619 Eh
Sum of electronic and zero-point Energies -607.928939 Eh
Sum of electronic and thermal Energies -607.917061 Eh
Sum of electronic and thermal Enthalpies -607.916117 Eh
Sum of electronic and thermal Free Energies -607.967618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8560 3.8466 0.0004 4.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9156 -71.2299 -79.6933 16.4168 0.0035 -0.0015

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