GENERAL INFO

Title: 000223587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O
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: -531.787628987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2440 1.6699 -0.2327 2.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6724 -64.7801 -80.1010 6.2333 2.5751 -5.1589

JOB |

Energies

Energy Value Units
SCF Done: -531.787643782 Eh
Zero-point correction 0.151273 Eh
Thermal correction to Energy 0.162008 Eh
Thermal correction to Enthalpy 0.162952 Eh
Thermal correction to Gibbs Free Energy 0.113525 Eh
Sum of electronic and zero-point Energies -531.636371 Eh
Sum of electronic and thermal Energies -531.625636 Eh
Sum of electronic and thermal Enthalpies -531.624692 Eh
Sum of electronic and thermal Free Energies -531.674119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0171 -0.1402 1.8264 2.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9644 -81.8409 -65.3316 -2.6514 5.5036 3.1489

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