GENERAL INFO

Title: 000273364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O7
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: -1309.20227495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1794 0.6268 -0.7193 2.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2927 -155.5271 -155.9962 19.7010 -20.6988 -1.6011

JOB |

Energies

Energy Value Units
SCF Done: -1309.20224873 Eh
Zero-point correction 0.323014 Eh
Thermal correction to Energy 0.348077 Eh
Thermal correction to Enthalpy 0.349021 Eh
Thermal correction to Gibbs Free Energy 0.259490 Eh
Sum of electronic and zero-point Energies -1308.879235 Eh
Sum of electronic and thermal Energies -1308.854172 Eh
Sum of electronic and thermal Enthalpies -1308.853228 Eh
Sum of electronic and thermal Free Energies -1308.942758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2002 0.5825 0.6944 2.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0921 -153.6972 -158.9995 -16.8107 -21.4082 2.4788

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