GENERAL INFO

Title: 000008247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5438
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: -494.919713357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1686 -1.4919 -2.7462 3.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6922 -57.6222 -71.0032 -6.6079 -9.6551 -1.7035

JOB |

Energies

Energy Value Units
SCF Done: -494.919725960 Eh
Zero-point correction 0.168076 Eh
Thermal correction to Energy 0.178762 Eh
Thermal correction to Enthalpy 0.179707 Eh
Thermal correction to Gibbs Free Energy 0.130377 Eh
Sum of electronic and zero-point Energies -494.751650 Eh
Sum of electronic and thermal Energies -494.740963 Eh
Sum of electronic and thermal Enthalpies -494.740019 Eh
Sum of electronic and thermal Free Energies -494.789349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2416 1.3552 -2.7846 3.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3217 -58.1612 -71.2073 -6.0463 9.4169 1.8386

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