GENERAL INFO

Title: 000241033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O2
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: -571.260531802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1527 0.0000 0.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1737 -68.0116 -82.2406 -0.0066 7.4988 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -571.260530978 Eh
Zero-point correction 0.193023 Eh
Thermal correction to Energy 0.206383 Eh
Thermal correction to Enthalpy 0.207327 Eh
Thermal correction to Gibbs Free Energy 0.150777 Eh
Sum of electronic and zero-point Energies -571.067508 Eh
Sum of electronic and thermal Energies -571.054148 Eh
Sum of electronic and thermal Enthalpies -571.053204 Eh
Sum of electronic and thermal Free Energies -571.109753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.1528 0.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2160 -83.1985 -68.0997 5.2393 0.0002 -0.0012

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