GENERAL INFO

Title: 000207007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9N3O4
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: -1040.75443257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2850 5.0884 -1.1037 6.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5478 -129.6855 -132.5826 -0.8574 8.9133 -0.2241

JOB |

Energies

Energy Value Units
SCF Done: -1040.75441975 Eh
Zero-point correction 0.214132 Eh
Thermal correction to Energy 0.231510 Eh
Thermal correction to Enthalpy 0.232455 Eh
Thermal correction to Gibbs Free Energy 0.166305 Eh
Sum of electronic and zero-point Energies -1040.540287 Eh
Sum of electronic and thermal Energies -1040.522909 Eh
Sum of electronic and thermal Enthalpies -1040.521965 Eh
Sum of electronic and thermal Free Energies -1040.588115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7307 -5.5550 0.8308 6.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7097 -128.6167 -132.7541 -3.2200 -8.8233 1.0516

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