GENERAL INFO

Title: 000235927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136825
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: -570.102594077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5381 0.6211 0.0194 2.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6398 -74.9044 -72.5821 7.4351 -0.3296 -0.0887

JOB |

Energies

Energy Value Units
SCF Done: -570.102599639 Eh
Zero-point correction 0.172657 Eh
Thermal correction to Energy 0.184363 Eh
Thermal correction to Enthalpy 0.185307 Eh
Thermal correction to Gibbs Free Energy 0.134301 Eh
Sum of electronic and zero-point Energies -569.929942 Eh
Sum of electronic and thermal Energies -569.918237 Eh
Sum of electronic and thermal Enthalpies -569.917292 Eh
Sum of electronic and thermal Free Energies -569.968299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5291 -0.6571 0.0112 2.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9054 -75.1469 -72.5850 -6.9365 -0.0432 -0.0106

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