GENERAL INFO

Title: 000270378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O5
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: -1061.89164887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5285 -1.8812 0.3433 2.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4133 -123.1671 -140.1607 -2.3632 1.3597 -3.8124

JOB |

Energies

Energy Value Units
SCF Done: -1061.89163767 Eh
Zero-point correction 0.223075 Eh
Thermal correction to Energy 0.241831 Eh
Thermal correction to Enthalpy 0.242775 Eh
Thermal correction to Gibbs Free Energy 0.174319 Eh
Sum of electronic and zero-point Energies -1061.668562 Eh
Sum of electronic and thermal Energies -1061.649807 Eh
Sum of electronic and thermal Enthalpies -1061.648862 Eh
Sum of electronic and thermal Free Energies -1061.717319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5957 1.8556 0.0501 2.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9703 -122.5239 -140.9767 1.3429 -0.3132 -0.0126

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