GENERAL INFO

Title: 000058926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -589.225581624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0913 -4.8145 -0.6802 6.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1417 -68.4066 -84.2254 -14.5293 1.9368 0.8399

JOB |

Energies

Energy Value Units
SCF Done: -589.225597050 Eh
Zero-point correction 0.198515 Eh
Thermal correction to Energy 0.211128 Eh
Thermal correction to Enthalpy 0.212073 Eh
Thermal correction to Gibbs Free Energy 0.159101 Eh
Sum of electronic and zero-point Energies -589.027082 Eh
Sum of electronic and thermal Energies -589.014469 Eh
Sum of electronic and thermal Enthalpies -589.013524 Eh
Sum of electronic and thermal Free Energies -589.066496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5095 5.2175 0.9192 6.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8557 -71.9054 -84.1636 18.3511 -0.7768 1.0818

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