GENERAL INFO

Title: 000268277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164531
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: -608.145599123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8247 3.7092 0.2224 6.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3251 -85.9924 -76.3556 -9.4897 -5.0456 -2.4210

JOB |

Energies

Energy Value Units
SCF Done: -608.145622699 Eh
Zero-point correction 0.177226 Eh
Thermal correction to Energy 0.189416 Eh
Thermal correction to Enthalpy 0.190360 Eh
Thermal correction to Gibbs Free Energy 0.137166 Eh
Sum of electronic and zero-point Energies -607.968397 Eh
Sum of electronic and thermal Energies -607.956207 Eh
Sum of electronic and thermal Enthalpies -607.955263 Eh
Sum of electronic and thermal Free Energies -608.008457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0781 -3.3046 -0.6135 6.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5614 -85.4687 -76.3138 -12.7181 -1.0009 -0.9870

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