GENERAL INFO

Title: 000252126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3
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: -513.121378358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4320 -0.2494 0.2712 2.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8287 -69.3517 -73.2623 -1.4592 0.8599 0.1041

JOB |

Energies

Energy Value Units
SCF Done: -513.121359055 Eh
Zero-point correction 0.186222 Eh
Thermal correction to Energy 0.197025 Eh
Thermal correction to Enthalpy 0.197970 Eh
Thermal correction to Gibbs Free Energy 0.149138 Eh
Sum of electronic and zero-point Energies -512.935137 Eh
Sum of electronic and thermal Energies -512.924334 Eh
Sum of electronic and thermal Enthalpies -512.923389 Eh
Sum of electronic and thermal Free Energies -512.972221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4358 -0.1410 0.3125 2.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4753 -69.4548 -73.2215 -1.0921 1.1089 -0.3633

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