GENERAL INFO

Title: 000209113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 1
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: -494.901970555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9411 -1.4277 0.6232 1.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5533 -55.2415 -69.1890 1.2267 -0.6562 -0.3534

JOB |

Energies

Energy Value Units
SCF Done: -494.901969029 Eh
Zero-point correction 0.167466 Eh
Thermal correction to Energy 0.178393 Eh
Thermal correction to Enthalpy 0.179337 Eh
Thermal correction to Gibbs Free Energy 0.130408 Eh
Sum of electronic and zero-point Energies -494.734503 Eh
Sum of electronic and thermal Energies -494.723576 Eh
Sum of electronic and thermal Enthalpies -494.722632 Eh
Sum of electronic and thermal Free Energies -494.771561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9336 1.3960 0.7014 1.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4216 -55.3458 -69.1476 1.1188 0.5711 1.0172

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