GENERAL INFO

Title: 000269234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3
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: -589.220251678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3773 -0.3893 0.0435 3.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4798 -87.1295 -78.1510 -3.9329 0.4339 0.8049

JOB |

Energies

Energy Value Units
SCF Done: -589.220243623 Eh
Zero-point correction 0.198626 Eh
Thermal correction to Energy 0.209429 Eh
Thermal correction to Enthalpy 0.210373 Eh
Thermal correction to Gibbs Free Energy 0.160547 Eh
Sum of electronic and zero-point Energies -589.021618 Eh
Sum of electronic and thermal Energies -589.010814 Eh
Sum of electronic and thermal Enthalpies -589.009870 Eh
Sum of electronic and thermal Free Energies -589.059697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3814 0.3538 -0.0174 3.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5523 -87.0683 -78.1147 -4.0076 0.1692 0.5666

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