GENERAL INFO

Title: 000234269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O
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: -587.079187903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1918 5.1058 -1.7049 5.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4778 -81.3385 -80.1951 11.1510 -4.4043 -5.5672

JOB |

Energies

Energy Value Units
SCF Done: -587.079194450 Eh
Zero-point correction 0.167816 Eh
Thermal correction to Energy 0.179981 Eh
Thermal correction to Enthalpy 0.180925 Eh
Thermal correction to Gibbs Free Energy 0.127727 Eh
Sum of electronic and zero-point Energies -586.911378 Eh
Sum of electronic and thermal Energies -586.899213 Eh
Sum of electronic and thermal Enthalpies -586.898269 Eh
Sum of electronic and thermal Free Energies -586.951468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2605 -3.2760 4.2681 5.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3708 -86.9213 -74.1438 -3.5481 10.8643 -0.7777

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