GENERAL INFO

Title: 000252513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159175
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: -608.069572496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8915 -0.0381 -0.2554 7.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6127 -68.2318 -77.1974 5.3091 -0.1987 -0.4980

JOB |

Energies

Energy Value Units
SCF Done: -608.069568742 Eh
Zero-point correction 0.180382 Eh
Thermal correction to Energy 0.191147 Eh
Thermal correction to Enthalpy 0.192091 Eh
Thermal correction to Gibbs Free Energy 0.143520 Eh
Sum of electronic and zero-point Energies -607.889187 Eh
Sum of electronic and thermal Energies -607.878422 Eh
Sum of electronic and thermal Enthalpies -607.877477 Eh
Sum of electronic and thermal Free Energies -607.926049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8925 0.0414 -0.2233 7.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2451 -68.2227 -77.2237 5.1527 0.0024 0.1693

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