GENERAL INFO

Title: 000259135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O5
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: -1118.41512404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7532 -4.1669 4.1823 6.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1899 -105.0227 -136.8340 -17.8323 -4.0391 5.8914

JOB |

Energies

Energy Value Units
SCF Done: -1118.41507972 Eh
Zero-point correction 0.263428 Eh
Thermal correction to Energy 0.284628 Eh
Thermal correction to Enthalpy 0.285572 Eh
Thermal correction to Gibbs Free Energy 0.209947 Eh
Sum of electronic and zero-point Energies -1118.151651 Eh
Sum of electronic and thermal Energies -1118.130452 Eh
Sum of electronic and thermal Enthalpies -1118.129508 Eh
Sum of electronic and thermal Free Energies -1118.205132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8668 -1.0776 -3.6163 6.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7490 -171.4725 -134.5768 -12.5994 9.3636 -7.5458

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