GENERAL INFO

Title: 000213686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N3O5
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: -1194.40777850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9367 -3.2303 0.5789 3.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8230 -160.3522 -146.5872 4.5886 16.4712 4.6470

JOB |

Energies

Energy Value Units
SCF Done: -1194.40771404 Eh
Zero-point correction 0.274621 Eh
Thermal correction to Energy 0.295615 Eh
Thermal correction to Enthalpy 0.296559 Eh
Thermal correction to Gibbs Free Energy 0.221590 Eh
Sum of electronic and zero-point Energies -1194.133093 Eh
Sum of electronic and thermal Energies -1194.112099 Eh
Sum of electronic and thermal Enthalpies -1194.111155 Eh
Sum of electronic and thermal Free Energies -1194.186124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9342 -3.2753 0.2226 3.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4904 -161.4112 -147.6409 -0.0974 13.8982 -0.1977

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