GENERAL INFO

Title: 000069269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42445
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: -569.990650231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2150 1.3244 -0.4774 7.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8642 -65.9514 -72.9142 7.6645 -1.0357 -0.1547

JOB |

Energies

Energy Value Units
SCF Done: -569.990643422 Eh
Zero-point correction 0.171526 Eh
Thermal correction to Energy 0.183046 Eh
Thermal correction to Enthalpy 0.183990 Eh
Thermal correction to Gibbs Free Energy 0.133517 Eh
Sum of electronic and zero-point Energies -569.819118 Eh
Sum of electronic and thermal Energies -569.807598 Eh
Sum of electronic and thermal Enthalpies -569.806653 Eh
Sum of electronic and thermal Free Energies -569.857126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2167 1.4002 0.0029 7.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9631 -65.8845 -72.8518 -7.4301 0.0164 -0.0146

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