GENERAL INFO

Title: 000268036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164705
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: -609.351896872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2473 -1.6934 -0.7346 3.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1835 -74.0013 -76.2717 1.4456 1.8453 -0.1196

JOB |

Energies

Energy Value Units
SCF Done: -609.351829242 Eh
Zero-point correction 0.201270 Eh
Thermal correction to Energy 0.213877 Eh
Thermal correction to Enthalpy 0.214821 Eh
Thermal correction to Gibbs Free Energy 0.161113 Eh
Sum of electronic and zero-point Energies -609.150559 Eh
Sum of electronic and thermal Energies -609.137952 Eh
Sum of electronic and thermal Enthalpies -609.137008 Eh
Sum of electronic and thermal Free Energies -609.190716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2391 -1.8268 0.3470 3.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8516 -73.8072 -76.1157 -1.8733 1.9799 0.5379

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