GENERAL INFO

Title: 000076792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48518
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: -570.053036904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0118 -3.5051 -0.1342 4.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6559 -67.9245 -72.1163 -3.5243 0.9127 -2.8479

JOB |

Energies

Energy Value Units
SCF Done: -570.053038179 Eh
Zero-point correction 0.172760 Eh
Thermal correction to Energy 0.184653 Eh
Thermal correction to Enthalpy 0.185597 Eh
Thermal correction to Gibbs Free Energy 0.134452 Eh
Sum of electronic and zero-point Energies -569.880279 Eh
Sum of electronic and thermal Energies -569.868385 Eh
Sum of electronic and thermal Enthalpies -569.867441 Eh
Sum of electronic and thermal Free Energies -569.918587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9215 -3.5702 -0.3052 4.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6111 -68.7230 -72.3253 -3.3924 0.6325 -2.8789

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