GENERAL INFO

Title: 000262076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168705
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: -608.074097547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2716 -0.2983 -0.0898 1.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4958 -84.2959 -75.9720 -0.7278 0.2038 -9.6079

JOB |

Energies

Energy Value Units
SCF Done: -608.074104316 Eh
Zero-point correction 0.174028 Eh
Thermal correction to Energy 0.186128 Eh
Thermal correction to Enthalpy 0.187072 Eh
Thermal correction to Gibbs Free Energy 0.135180 Eh
Sum of electronic and zero-point Energies -607.900076 Eh
Sum of electronic and thermal Energies -607.887976 Eh
Sum of electronic and thermal Enthalpies -607.887032 Eh
Sum of electronic and thermal Free Energies -607.938925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2702 -0.3095 -0.0668 1.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4241 -85.9575 -74.3148 -0.5876 0.3711 -8.7040

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