GENERAL INFO

Title: 000291415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181882
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: -570.085347110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8180 1.6505 -2.0768 4.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8975 -73.6232 -66.6888 -7.6380 -3.9048 -1.1826

JOB |

Energies

Energy Value Units
SCF Done: -570.085340797 Eh
Zero-point correction 0.172158 Eh
Thermal correction to Energy 0.183795 Eh
Thermal correction to Enthalpy 0.184739 Eh
Thermal correction to Gibbs Free Energy 0.133998 Eh
Sum of electronic and zero-point Energies -569.913183 Eh
Sum of electronic and thermal Energies -569.901546 Eh
Sum of electronic and thermal Enthalpies -569.900601 Eh
Sum of electronic and thermal Free Energies -569.951342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8957 -1.3258 -2.1632 4.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2052 -75.0346 -66.8183 -9.3196 4.5678 1.6396

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