GENERAL INFO

Title: 000285442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H5N3
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: -585.545095014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1785 0.1435 -0.0013 5.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5197 -101.2047 -70.5244 -2.8255 0.0013 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -585.545095001 Eh
Zero-point correction 0.125628 Eh
Thermal correction to Energy 0.137054 Eh
Thermal correction to Enthalpy 0.137999 Eh
Thermal correction to Gibbs Free Energy 0.087323 Eh
Sum of electronic and zero-point Energies -585.419467 Eh
Sum of electronic and thermal Energies -585.408041 Eh
Sum of electronic and thermal Enthalpies -585.407096 Eh
Sum of electronic and thermal Free Energies -585.457772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1783 0.1518 0.0009 5.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2448 -101.2141 -70.5244 2.8161 -0.0021 0.0262

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