GENERAL INFO

Title: 000072265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 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: -891.017430665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7813 -3.1956 -3.9519 5.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0566 -121.3826 -103.0295 7.5880 6.2612 3.0410

JOB |

Energies

Energy Value Units
SCF Done: -891.017395710 Eh
Zero-point correction 0.236746 Eh
Thermal correction to Energy 0.253953 Eh
Thermal correction to Enthalpy 0.254897 Eh
Thermal correction to Gibbs Free Energy 0.189736 Eh
Sum of electronic and zero-point Energies -890.780650 Eh
Sum of electronic and thermal Energies -890.763443 Eh
Sum of electronic and thermal Enthalpies -890.762499 Eh
Sum of electronic and thermal Free Energies -890.827659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9892 3.2362 3.8715 5.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1483 -122.2813 -103.2499 -8.1677 -7.1844 2.7347

Report data Creative Commons License
This HTML file Creative Commons License