GENERAL INFO

Title: 000249187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O9
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: -1383.32071665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1265 -4.6124 1.5375 5.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3638 -143.4764 -153.5802 15.3838 5.4925 -1.5231

JOB |

Energies

Energy Value Units
SCF Done: -1383.32069547 Eh
Zero-point correction 0.316436 Eh
Thermal correction to Energy 0.341762 Eh
Thermal correction to Enthalpy 0.342707 Eh
Thermal correction to Gibbs Free Energy 0.259688 Eh
Sum of electronic and zero-point Energies -1383.004259 Eh
Sum of electronic and thermal Energies -1382.978933 Eh
Sum of electronic and thermal Enthalpies -1382.977989 Eh
Sum of electronic and thermal Free Energies -1383.061008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6713 1.6238 -1.9216 5.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7785 -137.3696 -161.9724 -11.6574 3.2316 2.1809

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