GENERAL INFO

Title: 000223134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O
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: -493.787823411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7720 0.3320 -0.0398 3.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3566 -50.1570 -67.7702 3.9012 0.1959 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -493.787817990 Eh
Zero-point correction 0.147999 Eh
Thermal correction to Energy 0.157092 Eh
Thermal correction to Enthalpy 0.158036 Eh
Thermal correction to Gibbs Free Energy 0.113374 Eh
Sum of electronic and zero-point Energies -493.639819 Eh
Sum of electronic and thermal Energies -493.630726 Eh
Sum of electronic and thermal Enthalpies -493.629782 Eh
Sum of electronic and thermal Free Energies -493.674444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7653 0.4004 0.0474 3.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3614 -50.2915 -67.7695 -4.3252 0.1756 0.0043

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