GENERAL INFO

Title: 000029650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 4 O 1
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: -833.849233913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.6365 -0.0535 0.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2563 -96.6368 -118.2901 -0.0063 0.0021 2.2423

JOB |

Energies

Energy Value Units
SCF Done: -833.849239707 Eh
Zero-point correction 0.237570 Eh
Thermal correction to Energy 0.252605 Eh
Thermal correction to Enthalpy 0.253549 Eh
Thermal correction to Gibbs Free Energy 0.195140 Eh
Sum of electronic and zero-point Energies -833.611670 Eh
Sum of electronic and thermal Energies -833.596635 Eh
Sum of electronic and thermal Enthalpies -833.595690 Eh
Sum of electronic and thermal Free Energies -833.654099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.6385 0.0105 0.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2557 -96.4484 -118.5180 0.0000 -0.0020 -0.0220

Report data Creative Commons License
This HTML file Creative Commons License