GENERAL INFO

Title: 000193555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N3O4
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: -817.340700092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9092 0.3252 -1.8712 4.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8913 -89.6446 -99.6716 3.9943 -10.4361 0.5645

JOB |

Energies

Energy Value Units
SCF Done: -817.340707426 Eh
Zero-point correction 0.268340 Eh
Thermal correction to Energy 0.287273 Eh
Thermal correction to Enthalpy 0.288217 Eh
Thermal correction to Gibbs Free Energy 0.218381 Eh
Sum of electronic and zero-point Energies -817.072367 Eh
Sum of electronic and thermal Energies -817.053435 Eh
Sum of electronic and thermal Enthalpies -817.052491 Eh
Sum of electronic and thermal Free Energies -817.122326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8720 0.9629 1.7234 4.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5952 -92.0077 -97.3619 -8.2625 -6.8675 -4.0134

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