GENERAL INFO

Title: 000081649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 2
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: -570.099040233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4776 4.5838 -0.0046 5.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0179 -71.1066 -75.8236 -11.1383 0.0108 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -570.099040520 Eh
Zero-point correction 0.172849 Eh
Thermal correction to Energy 0.184331 Eh
Thermal correction to Enthalpy 0.185275 Eh
Thermal correction to Gibbs Free Energy 0.134774 Eh
Sum of electronic and zero-point Energies -569.926192 Eh
Sum of electronic and thermal Energies -569.914710 Eh
Sum of electronic and thermal Enthalpies -569.913766 Eh
Sum of electronic and thermal Free Energies -569.964266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5624 4.5370 -0.0038 5.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0167 -71.5492 -75.8236 -10.2227 0.0136 0.0017

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