GENERAL INFO

Title: 000261468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O2
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: -609.340285538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1972 -0.1595 1.0689 2.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9647 -68.5816 -81.9061 2.9728 5.5762 -4.1621

JOB |

Energies

Energy Value Units
SCF Done: -609.340260863 Eh
Zero-point correction 0.201193 Eh
Thermal correction to Energy 0.214050 Eh
Thermal correction to Enthalpy 0.214994 Eh
Thermal correction to Gibbs Free Energy 0.158257 Eh
Sum of electronic and zero-point Energies -609.139068 Eh
Sum of electronic and thermal Energies -609.126211 Eh
Sum of electronic and thermal Enthalpies -609.125267 Eh
Sum of electronic and thermal Free Energies -609.182004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1073 0.6058 -1.0908 2.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8991 -67.5392 -82.0460 -0.7668 -6.1029 1.6387

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