GENERAL INFO

Title: 000224783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3
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: -475.092859485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1014 0.3431 0.0054 1.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3552 -64.3687 -66.8028 5.1720 0.3733 0.3085

JOB |

Energies

Energy Value Units
SCF Done: -475.092853697 Eh
Zero-point correction 0.183472 Eh
Thermal correction to Energy 0.192693 Eh
Thermal correction to Enthalpy 0.193637 Eh
Thermal correction to Gibbs Free Energy 0.149379 Eh
Sum of electronic and zero-point Energies -474.909381 Eh
Sum of electronic and thermal Energies -474.900160 Eh
Sum of electronic and thermal Enthalpies -474.899216 Eh
Sum of electronic and thermal Free Energies -474.943475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0970 -0.3570 0.0114 1.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3315 -64.5076 -66.8128 5.0916 -0.2296 -0.2404

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