GENERAL INFO

Title: 000280437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176650
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: -1383.21587694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1479 5.7033 -5.6493 9.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6208 -140.2432 -162.4104 10.3686 -9.9824 11.8500

JOB |

Energies

Energy Value Units
SCF Done: -1383.21582283 Eh
Zero-point correction 0.315083 Eh
Thermal correction to Energy 0.342015 Eh
Thermal correction to Enthalpy 0.342959 Eh
Thermal correction to Gibbs Free Energy 0.252735 Eh
Sum of electronic and zero-point Energies -1382.900740 Eh
Sum of electronic and thermal Energies -1382.873808 Eh
Sum of electronic and thermal Enthalpies -1382.872863 Eh
Sum of electronic and thermal Free Energies -1382.963087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0417 -5.5880 -4.8179 9.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2050 -140.8914 -156.5301 13.3255 11.7940 -8.5511

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