GENERAL INFO

Title: 000208646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -720.596628881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5862 1.0772 -0.0698 5.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8495 -81.5284 -101.8760 -0.5410 -0.3812 1.9146

JOB |

Energies

Energy Value Units
SCF Done: -720.596628806 Eh
Zero-point correction 0.224678 Eh
Thermal correction to Energy 0.238994 Eh
Thermal correction to Enthalpy 0.239939 Eh
Thermal correction to Gibbs Free Energy 0.182621 Eh
Sum of electronic and zero-point Energies -720.371951 Eh
Sum of electronic and thermal Energies -720.357634 Eh
Sum of electronic and thermal Enthalpies -720.356690 Eh
Sum of electronic and thermal Free Energies -720.414008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5716 1.1453 0.1286 5.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6042 -81.4954 -101.9310 0.1169 -0.4855 -1.6562

Report data Creative Commons License
This HTML file Creative Commons License