GENERAL INFO

Title: 000259161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O2
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: -570.047260328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2176 4.4451 -0.4618 4.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2405 -74.9771 -72.5281 -12.6492 1.3055 0.4674

JOB |

Energies

Energy Value Units
SCF Done: -570.047263912 Eh
Zero-point correction 0.169885 Eh
Thermal correction to Energy 0.181180 Eh
Thermal correction to Enthalpy 0.182124 Eh
Thermal correction to Gibbs Free Energy 0.131371 Eh
Sum of electronic and zero-point Energies -569.877379 Eh
Sum of electronic and thermal Energies -569.866084 Eh
Sum of electronic and thermal Enthalpies -569.865140 Eh
Sum of electronic and thermal Free Energies -569.915893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2735 -4.4532 -0.0003 4.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9851 -75.3620 -72.4587 12.3309 -0.0004 0.0259

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