GENERAL INFO

Title: 000241713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N4
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: -641.997180380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4556 0.0019 6.0819 7.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8376 -94.3256 -91.5707 -0.0030 9.9605 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -641.997197224 Eh
Zero-point correction 0.165503 Eh
Thermal correction to Energy 0.178614 Eh
Thermal correction to Enthalpy 0.179558 Eh
Thermal correction to Gibbs Free Energy 0.126297 Eh
Sum of electronic and zero-point Energies -641.831694 Eh
Sum of electronic and thermal Energies -641.818583 Eh
Sum of electronic and thermal Enthalpies -641.817639 Eh
Sum of electronic and thermal Free Energies -641.870900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9879 -0.0015 -5.6534 7.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9285 -94.3252 -94.3656 -0.0034 -9.5908 -0.0020

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