GENERAL INFO

Title: 000042585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -999.104029614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1395 -3.7750 0.6737 7.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7018 -123.0923 -108.7021 -8.6926 -3.9473 6.0962

JOB |

Energies

Energy Value Units
SCF Done: -999.104051456 Eh
Zero-point correction 0.225005 Eh
Thermal correction to Energy 0.242166 Eh
Thermal correction to Enthalpy 0.243111 Eh
Thermal correction to Gibbs Free Energy 0.177731 Eh
Sum of electronic and zero-point Energies -998.879047 Eh
Sum of electronic and thermal Energies -998.861885 Eh
Sum of electronic and thermal Enthalpies -998.860941 Eh
Sum of electronic and thermal Free Energies -998.926321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4149 -3.2181 -0.9433 7.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7851 -125.2820 -109.0573 9.6764 -6.1859 -4.9413

Report data Creative Commons License
This HTML file Creative Commons License