GENERAL INFO

Title: 000281892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2
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: -456.572230973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3801 -2.2166 2.5722 5.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8911 -81.6268 -63.2748 -3.4634 -7.5170 -4.7702

JOB |

Energies

Energy Value Units
SCF Done: -456.572199368 Eh
Zero-point correction 0.144163 Eh
Thermal correction to Energy 0.154658 Eh
Thermal correction to Enthalpy 0.155602 Eh
Thermal correction to Gibbs Free Energy 0.106951 Eh
Sum of electronic and zero-point Energies -456.428036 Eh
Sum of electronic and thermal Energies -456.417542 Eh
Sum of electronic and thermal Enthalpies -456.416597 Eh
Sum of electronic and thermal Free Energies -456.465249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3360 -1.7845 2.9546 5.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5254 -82.5414 -64.5318 -0.8592 -7.4020 -4.7193

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