GENERAL INFO

Title: 000152067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -908.272461988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7935 -2.2833 -0.9501 4.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5966 -107.2296 -101.5702 17.0185 5.1530 2.1220

JOB |

Energies

Energy Value Units
SCF Done: -908.272470953 Eh
Zero-point correction 0.247538 Eh
Thermal correction to Energy 0.265779 Eh
Thermal correction to Enthalpy 0.266723 Eh
Thermal correction to Gibbs Free Energy 0.200561 Eh
Sum of electronic and zero-point Energies -908.024933 Eh
Sum of electronic and thermal Energies -908.006692 Eh
Sum of electronic and thermal Enthalpies -908.005748 Eh
Sum of electronic and thermal Free Energies -908.071910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9656 -2.0158 0.8477 4.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3896 -109.6265 -101.8617 -16.7470 5.6189 -1.1543

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