GENERAL INFO

Title: 000276814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9N3O5
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: -1116.00014534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1138 -14.8474 -0.5325 15.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0118 -141.9493 -131.9192 2.4998 1.7090 -0.2231

JOB |

Energies

Energy Value Units
SCF Done: -1116.00013785 Eh
Zero-point correction 0.219308 Eh
Thermal correction to Energy 0.238266 Eh
Thermal correction to Enthalpy 0.239210 Eh
Thermal correction to Gibbs Free Energy 0.169365 Eh
Sum of electronic and zero-point Energies -1115.780830 Eh
Sum of electronic and thermal Energies -1115.761872 Eh
Sum of electronic and thermal Enthalpies -1115.760928 Eh
Sum of electronic and thermal Free Energies -1115.830773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7381 -14.7545 -0.0602 15.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7525 -141.2385 -131.8204 -3.5379 1.1593 -0.2407

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