GENERAL INFO

Title: 000078316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53198
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: -494.951350074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7332 -4.2953 -0.3399 4.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4662 -62.1687 -69.0594 -8.6896 2.1961 -3.1998

JOB |

Energies

Energy Value Units
SCF Done: -494.951337311 Eh
Zero-point correction 0.169437 Eh
Thermal correction to Energy 0.179613 Eh
Thermal correction to Enthalpy 0.180558 Eh
Thermal correction to Gibbs Free Energy 0.133480 Eh
Sum of electronic and zero-point Energies -494.781901 Eh
Sum of electronic and thermal Energies -494.771724 Eh
Sum of electronic and thermal Enthalpies -494.770780 Eh
Sum of electronic and thermal Free Energies -494.817857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8198 4.2715 0.1189 4.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2375 -63.0703 -68.7830 7.8923 -0.9645 -2.2242

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