GENERAL INFO

Title: 000259708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4
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: -681.325876472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9212 2.7001 0.6006 9.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8381 -89.5959 -97.0025 -1.5821 -3.3937 9.6025

JOB |

Energies

Energy Value Units
SCF Done: -681.325850336 Eh
Zero-point correction 0.197389 Eh
Thermal correction to Energy 0.211158 Eh
Thermal correction to Enthalpy 0.212102 Eh
Thermal correction to Gibbs Free Energy 0.156026 Eh
Sum of electronic and zero-point Energies -681.128461 Eh
Sum of electronic and thermal Energies -681.114692 Eh
Sum of electronic and thermal Enthalpies -681.113748 Eh
Sum of electronic and thermal Free Energies -681.169824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8061 3.0279 0.7212 9.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2329 -89.3640 -97.4872 0.2443 -1.9312 9.2638

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