GENERAL INFO

Title: 000065475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3
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: -627.284507304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4459 3.2280 -1.1656 4.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7928 -74.3558 -91.6849 2.8355 -11.8245 5.1671

JOB |

Energies

Energy Value Units
SCF Done: -627.284502310 Eh
Zero-point correction 0.202584 Eh
Thermal correction to Energy 0.216104 Eh
Thermal correction to Enthalpy 0.217048 Eh
Thermal correction to Gibbs Free Energy 0.160155 Eh
Sum of electronic and zero-point Energies -627.081918 Eh
Sum of electronic and thermal Energies -627.068399 Eh
Sum of electronic and thermal Enthalpies -627.067454 Eh
Sum of electronic and thermal Free Energies -627.124348 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2310 3.1462 -1.8209 4.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2818 -74.0867 -92.9432 2.5104 -11.9049 2.1810

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