GENERAL INFO

Title: 000260593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O2
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: -948.204175130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1777 -1.3252 0.1471 1.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0798 -114.3497 -129.5724 -17.2714 2.2601 -0.3457

JOB |

Energies

Energy Value Units
SCF Done: -948.204180753 Eh
Zero-point correction 0.267095 Eh
Thermal correction to Energy 0.285882 Eh
Thermal correction to Enthalpy 0.286826 Eh
Thermal correction to Gibbs Free Energy 0.216008 Eh
Sum of electronic and zero-point Energies -947.937086 Eh
Sum of electronic and thermal Energies -947.918299 Eh
Sum of electronic and thermal Enthalpies -947.917355 Eh
Sum of electronic and thermal Free Energies -947.988172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1843 -1.3290 -0.0952 1.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8993 -114.5561 -129.5992 17.2371 1.2025 -0.3707

Report data Creative Commons License
This HTML file Creative Commons License