GENERAL INFO

Title: 000263470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N3O4
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: -855.397591209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6195 -0.8999 0.7356 3.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3718 -101.5523 -96.6263 10.7736 6.4343 -1.4173

JOB |

Energies

Energy Value Units
SCF Done: -855.397577629 Eh
Zero-point correction 0.276306 Eh
Thermal correction to Energy 0.294688 Eh
Thermal correction to Enthalpy 0.295632 Eh
Thermal correction to Gibbs Free Energy 0.226819 Eh
Sum of electronic and zero-point Energies -855.121272 Eh
Sum of electronic and thermal Energies -855.102890 Eh
Sum of electronic and thermal Enthalpies -855.101945 Eh
Sum of electronic and thermal Free Energies -855.170758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6818 0.5923 -0.7388 3.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2041 -110.0619 -96.2858 -13.0394 1.7979 -1.0782

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