GENERAL INFO

Title: 000267841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164868
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: -608.068495183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5242 0.0605 -0.2300 1.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9150 -66.6671 -90.8725 -0.1037 -0.7791 3.5044

JOB |

Energies

Energy Value Units
SCF Done: -608.068497245 Eh
Zero-point correction 0.174394 Eh
Thermal correction to Energy 0.187097 Eh
Thermal correction to Enthalpy 0.188041 Eh
Thermal correction to Gibbs Free Energy 0.135593 Eh
Sum of electronic and zero-point Energies -607.894103 Eh
Sum of electronic and thermal Energies -607.881400 Eh
Sum of electronic and thermal Enthalpies -607.880456 Eh
Sum of electronic and thermal Free Energies -607.932904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5161 -0.1443 0.2464 1.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7321 -72.0361 -85.5358 0.1851 0.1229 10.6509

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