GENERAL INFO

Title: 000244841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3O6
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: -1273.21814572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1297 -1.1143 -0.7829 1.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0110 -133.0378 -151.2087 -0.2522 -7.3533 -10.6858

JOB |

Energies

Energy Value Units
SCF Done: -1273.21806064 Eh
Zero-point correction 0.341780 Eh
Thermal correction to Energy 0.366616 Eh
Thermal correction to Enthalpy 0.367561 Eh
Thermal correction to Gibbs Free Energy 0.282473 Eh
Sum of electronic and zero-point Energies -1272.876281 Eh
Sum of electronic and thermal Energies -1272.851444 Eh
Sum of electronic and thermal Enthalpies -1272.850500 Eh
Sum of electronic and thermal Free Energies -1272.935588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1998 1.2479 -0.5246 1.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1083 -138.3694 -145.8876 -1.1729 7.8345 13.1051

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