GENERAL INFO

Title: 000104129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 2
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: -609.351194285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5966 -1.7036 -2.3851 2.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2977 -74.4619 -81.7822 -6.9411 4.9427 0.3548

JOB |

Energies

Energy Value Units
SCF Done: -609.351161151 Eh
Zero-point correction 0.201623 Eh
Thermal correction to Energy 0.213814 Eh
Thermal correction to Enthalpy 0.214758 Eh
Thermal correction to Gibbs Free Energy 0.161092 Eh
Sum of electronic and zero-point Energies -609.149538 Eh
Sum of electronic and thermal Energies -609.137347 Eh
Sum of electronic and thermal Enthalpies -609.136403 Eh
Sum of electronic and thermal Free Energies -609.190069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8975 -1.3509 -2.5129 2.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0718 -75.3683 -80.5708 -7.8945 4.0014 0.9234

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