GENERAL INFO

Title: 000251489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O5
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: -1063.14687987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4065 -3.8190 0.0022 4.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1921 -129.7569 -121.3142 12.9904 -0.0083 -0.0161

JOB |

Energies

Energy Value Units
SCF Done: -1063.14688175 Eh
Zero-point correction 0.247906 Eh
Thermal correction to Energy 0.266327 Eh
Thermal correction to Enthalpy 0.267271 Eh
Thermal correction to Gibbs Free Energy 0.198065 Eh
Sum of electronic and zero-point Energies -1062.898976 Eh
Sum of electronic and thermal Energies -1062.880555 Eh
Sum of electronic and thermal Enthalpies -1062.879611 Eh
Sum of electronic and thermal Free Energies -1062.948816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3775 -3.8296 0.0018 4.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7048 -129.9486 -121.3142 -12.4266 0.0032 0.0255

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