GENERAL INFO

Title: 000272095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N3O4
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: -893.422864953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6014 4.4895 -2.1972 5.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3098 -120.6677 -110.1086 24.6168 -5.4652 12.8120

JOB |

Energies

Energy Value Units
SCF Done: -893.422901626 Eh
Zero-point correction 0.278956 Eh
Thermal correction to Energy 0.297815 Eh
Thermal correction to Enthalpy 0.298759 Eh
Thermal correction to Gibbs Free Energy 0.229721 Eh
Sum of electronic and zero-point Energies -893.143945 Eh
Sum of electronic and thermal Energies -893.125087 Eh
Sum of electronic and thermal Enthalpies -893.124142 Eh
Sum of electronic and thermal Free Energies -893.193181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9768 -5.0383 1.5651 5.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1008 -132.0468 -106.4601 -18.1517 9.4847 9.6770

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