GENERAL INFO

Title: 000156072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 5 O 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: -1189.29424227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5573 -2.8711 -1.6768 3.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3415 -152.8306 -157.5909 -7.7676 7.0574 14.9412

JOB |

Energies

Energy Value Units
SCF Done: -1189.29421908 Eh
Zero-point correction 0.248399 Eh
Thermal correction to Energy 0.269954 Eh
Thermal correction to Enthalpy 0.270899 Eh
Thermal correction to Gibbs Free Energy 0.194549 Eh
Sum of electronic and zero-point Energies -1189.045820 Eh
Sum of electronic and thermal Energies -1189.024265 Eh
Sum of electronic and thermal Enthalpies -1189.023320 Eh
Sum of electronic and thermal Free Energies -1189.099670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4064 -1.7772 2.8888 3.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9948 -167.0051 -143.4971 9.8041 3.1113 -9.8778

Report data Creative Commons License
This HTML file Creative Commons License