GENERAL INFO

Title: 000091814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 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: -947.541540381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4488 1.7755 -6.3417 6.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4540 -118.6267 -113.9303 19.0896 16.2792 3.1674

JOB |

Energies

Energy Value Units
SCF Done: -947.541497866 Eh
Zero-point correction 0.275566 Eh
Thermal correction to Energy 0.295189 Eh
Thermal correction to Enthalpy 0.296133 Eh
Thermal correction to Gibbs Free Energy 0.223755 Eh
Sum of electronic and zero-point Energies -947.265932 Eh
Sum of electronic and thermal Energies -947.246309 Eh
Sum of electronic and thermal Enthalpies -947.245365 Eh
Sum of electronic and thermal Free Energies -947.317743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1212 5.5674 3.5439 6.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2685 -120.2315 -112.0475 -3.1038 24.8001 2.6629

Report data Creative Commons License
This HTML file Creative Commons License