GENERAL INFO

Title: 000289027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N7O5
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: -1567.82713052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4741 -4.8644 -0.9569 7.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9282 -199.3095 -196.7188 34.7594 11.7364 -0.2557

JOB |

Energies

Energy Value Units
SCF Done: -1567.82708259 Eh
Zero-point correction 0.365512 Eh
Thermal correction to Energy 0.392063 Eh
Thermal correction to Enthalpy 0.393008 Eh
Thermal correction to Gibbs Free Energy 0.307543 Eh
Sum of electronic and zero-point Energies -1567.461570 Eh
Sum of electronic and thermal Energies -1567.435019 Eh
Sum of electronic and thermal Enthalpies -1567.434075 Eh
Sum of electronic and thermal Free Energies -1567.519539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7269 4.5962 0.7897 7.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4348 -202.7710 -196.1574 -35.2938 -9.5400 0.2933

Report data Creative Commons License
This HTML file Creative Commons License