GENERAL INFO

Title: 000056158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 3 O 5
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: -853.126399859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1920 1.8766 -2.8101 3.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4428 -83.2676 -99.2580 -7.6769 -1.9775 8.1718

JOB |

Energies

Energy Value Units
SCF Done: -853.126349980 Eh
Zero-point correction 0.241980 Eh
Thermal correction to Energy 0.260693 Eh
Thermal correction to Enthalpy 0.261637 Eh
Thermal correction to Gibbs Free Energy 0.191741 Eh
Sum of electronic and zero-point Energies -852.884370 Eh
Sum of electronic and thermal Energies -852.865657 Eh
Sum of electronic and thermal Enthalpies -852.864713 Eh
Sum of electronic and thermal Free Energies -852.934609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4631 1.8102 -2.8218 3.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2009 -84.4620 -99.3455 -9.1980 -1.9982 8.2315

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