GENERAL INFO

Title: 000155820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -718.191651463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5115 -1.4858 -0.1839 2.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0769 -89.6946 -101.4938 4.8638 0.3784 1.6575

JOB |

Energies

Energy Value Units
SCF Done: -718.191627469 Eh
Zero-point correction 0.180732 Eh
Thermal correction to Energy 0.193138 Eh
Thermal correction to Enthalpy 0.194083 Eh
Thermal correction to Gibbs Free Energy 0.141576 Eh
Sum of electronic and zero-point Energies -718.010895 Eh
Sum of electronic and thermal Energies -717.998489 Eh
Sum of electronic and thermal Enthalpies -717.997545 Eh
Sum of electronic and thermal Free Energies -718.050051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5627 -1.4079 -0.0083 2.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4906 -89.7849 -101.7317 5.2505 -0.3348 -0.0782

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