GENERAL INFO

Title: 000206970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N2O5
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: -1099.87111383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8315 5.6326 -0.1839 5.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8807 -138.6866 -130.3296 -1.7645 1.2450 2.3479

JOB |

Energies

Energy Value Units
SCF Done: -1099.87114735 Eh
Zero-point correction 0.229312 Eh
Thermal correction to Energy 0.248007 Eh
Thermal correction to Enthalpy 0.248951 Eh
Thermal correction to Gibbs Free Energy 0.179618 Eh
Sum of electronic and zero-point Energies -1099.641836 Eh
Sum of electronic and thermal Energies -1099.623140 Eh
Sum of electronic and thermal Enthalpies -1099.622196 Eh
Sum of electronic and thermal Free Energies -1099.691529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0394 -5.5532 -1.2703 5.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5642 -137.8664 -129.5688 -6.8016 -1.2592 0.4980

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