GENERAL INFO

Title: 000292264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181226
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: -609.322915027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2605 0.0000 -0.5496 0.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7379 -101.7891 -73.6894 0.0039 -3.4529 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -609.322891436 Eh
Zero-point correction 0.204736 Eh
Thermal correction to Energy 0.215377 Eh
Thermal correction to Enthalpy 0.216321 Eh
Thermal correction to Gibbs Free Energy 0.168122 Eh
Sum of electronic and zero-point Energies -609.118156 Eh
Sum of electronic and thermal Energies -609.107514 Eh
Sum of electronic and thermal Enthalpies -609.106570 Eh
Sum of electronic and thermal Free Energies -609.154769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2693 0.0001 0.5455 0.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6229 -101.7892 -73.8096 0.0021 3.2503 0.0016

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