GENERAL INFO

Title: 000114988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -643.344574483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0141 -6.1335 0.0014 7.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6191 -75.7873 -92.2137 6.3301 -0.0071 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -643.344573266 Eh
Zero-point correction 0.193416 Eh
Thermal correction to Energy 0.204872 Eh
Thermal correction to Enthalpy 0.205817 Eh
Thermal correction to Gibbs Free Energy 0.156404 Eh
Sum of electronic and zero-point Energies -643.151157 Eh
Sum of electronic and thermal Energies -643.139701 Eh
Sum of electronic and thermal Enthalpies -643.138757 Eh
Sum of electronic and thermal Free Energies -643.188169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2184 -5.9947 -0.0014 7.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9852 -77.2753 -92.2141 -5.3401 -0.0065 0.0023

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