GENERAL INFO

Title: 000089336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -776.739862953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7991 5.6075 -0.2659 5.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7563 -88.2658 -91.2938 1.1571 -15.1749 1.0959

JOB |

Energies

Energy Value Units
SCF Done: -776.739898621 Eh
Zero-point correction 0.216509 Eh
Thermal correction to Energy 0.232587 Eh
Thermal correction to Enthalpy 0.233531 Eh
Thermal correction to Gibbs Free Energy 0.170896 Eh
Sum of electronic and zero-point Energies -776.523390 Eh
Sum of electronic and thermal Energies -776.507312 Eh
Sum of electronic and thermal Enthalpies -776.506367 Eh
Sum of electronic and thermal Free Energies -776.569002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7911 5.2976 -1.8647 5.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8586 -88.3951 -90.8753 -3.3304 -15.4676 0.6481

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