GENERAL INFO

Title: 000069198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42545
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: -494.970501594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7668 -4.9119 -0.0002 4.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3594 -58.4451 -70.1775 -11.2980 -0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -494.970527133 Eh
Zero-point correction 0.169155 Eh
Thermal correction to Energy 0.179685 Eh
Thermal correction to Enthalpy 0.180629 Eh
Thermal correction to Gibbs Free Energy 0.133016 Eh
Sum of electronic and zero-point Energies -494.801372 Eh
Sum of electronic and thermal Energies -494.790842 Eh
Sum of electronic and thermal Enthalpies -494.789898 Eh
Sum of electronic and thermal Free Energies -494.837511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9285 4.8839 -0.0002 4.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7959 -59.8201 -70.1781 -10.5788 0.0006 0.0002

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