GENERAL INFO

Title: 000299831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187757
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: -609.351162187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9394 0.1363 -0.8828 2.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2256 -73.6261 -78.7336 -0.1971 -1.4334 -3.2445

JOB |

Energies

Energy Value Units
SCF Done: -609.351119618 Eh
Zero-point correction 0.202061 Eh
Thermal correction to Energy 0.214681 Eh
Thermal correction to Enthalpy 0.215626 Eh
Thermal correction to Gibbs Free Energy 0.162626 Eh
Sum of electronic and zero-point Energies -609.149059 Eh
Sum of electronic and thermal Energies -609.136438 Eh
Sum of electronic and thermal Enthalpies -609.135494 Eh
Sum of electronic and thermal Free Energies -609.188494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9241 0.0273 0.9254 2.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2392 -71.8905 -79.6951 1.4103 -2.8774 0.7301

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