GENERAL INFO

Title: 000266398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3O5
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: -1116.98925105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7149 3.0922 -1.6116 3.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2281 -146.9285 -130.1411 -0.0763 -2.3637 6.1829

JOB |

Energies

Energy Value Units
SCF Done: -1116.98925834 Eh
Zero-point correction 0.239664 Eh
Thermal correction to Energy 0.258993 Eh
Thermal correction to Enthalpy 0.259937 Eh
Thermal correction to Gibbs Free Energy 0.188009 Eh
Sum of electronic and zero-point Energies -1116.749594 Eh
Sum of electronic and thermal Energies -1116.730265 Eh
Sum of electronic and thermal Enthalpies -1116.729321 Eh
Sum of electronic and thermal Free Energies -1116.801250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5502 3.5114 0.6060 3.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2515 -148.6439 -128.1093 1.0175 2.7814 0.6507

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