GENERAL INFO

Title: 000029136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22582
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: -569.997031079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4048 -4.2639 -0.4220 5.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8300 -70.7448 -72.8538 -11.1503 -0.1426 -1.0911

JOB |

Energies

Energy Value Units
SCF Done: -569.997063615 Eh
Zero-point correction 0.170345 Eh
Thermal correction to Energy 0.181970 Eh
Thermal correction to Enthalpy 0.182914 Eh
Thermal correction to Gibbs Free Energy 0.132096 Eh
Sum of electronic and zero-point Energies -569.826718 Eh
Sum of electronic and thermal Energies -569.815094 Eh
Sum of electronic and thermal Enthalpies -569.814150 Eh
Sum of electronic and thermal Free Energies -569.864967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2650 4.3920 0.0320 5.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2544 -71.5521 -72.7478 -10.9310 -0.0875 -0.0500

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