GENERAL INFO

Title: 000279255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O2
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: -609.356594121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3760 -0.2939 0.0444 2.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5424 -66.6233 -78.6467 -9.0028 -0.0541 -0.0216

JOB |

Energies

Energy Value Units
SCF Done: -609.356599677 Eh
Zero-point correction 0.199620 Eh
Thermal correction to Energy 0.212065 Eh
Thermal correction to Enthalpy 0.213010 Eh
Thermal correction to Gibbs Free Energy 0.160495 Eh
Sum of electronic and zero-point Energies -609.156980 Eh
Sum of electronic and thermal Energies -609.144534 Eh
Sum of electronic and thermal Enthalpies -609.143590 Eh
Sum of electronic and thermal Free Energies -609.196105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3698 0.3431 0.0107 2.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7596 -66.9820 -78.6497 9.1474 0.0019 0.0385

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