GENERAL INFO

Title: 000195600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4
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: -681.375078267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2035 3.2290 -0.7953 3.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2225 -97.3383 -90.2022 -9.9111 2.2969 -2.5313

JOB |

Energies

Energy Value Units
SCF Done: -681.375062654 Eh
Zero-point correction 0.196855 Eh
Thermal correction to Energy 0.210580 Eh
Thermal correction to Enthalpy 0.211524 Eh
Thermal correction to Gibbs Free Energy 0.156099 Eh
Sum of electronic and zero-point Energies -681.178208 Eh
Sum of electronic and thermal Energies -681.164483 Eh
Sum of electronic and thermal Enthalpies -681.163538 Eh
Sum of electronic and thermal Free Energies -681.218964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2699 3.2881 -0.2909 3.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7671 -95.4421 -92.8377 10.0234 -1.6365 5.0494

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