GENERAL INFO

Title: 000212070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3O4
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: -1041.95348464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3987 -2.7825 1.9403 8.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2717 -120.9327 -124.7105 -9.7303 7.1409 -5.3270

JOB |

Energies

Energy Value Units
SCF Done: -1041.95349644 Eh
Zero-point correction 0.237203 Eh
Thermal correction to Energy 0.255226 Eh
Thermal correction to Enthalpy 0.256170 Eh
Thermal correction to Gibbs Free Energy 0.189179 Eh
Sum of electronic and zero-point Energies -1041.716294 Eh
Sum of electronic and thermal Energies -1041.698270 Eh
Sum of electronic and thermal Enthalpies -1041.697326 Eh
Sum of electronic and thermal Free Energies -1041.764318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3776 -3.4358 0.0147 8.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9993 -116.9923 -128.4751 -11.8144 0.2387 -0.0344

Report data Creative Commons License
This HTML file Creative Commons License