GENERAL INFO

Title: 000244578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6N2O5
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: -983.249575140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2547 0.0618 -0.1154 6.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5666 -133.7852 -112.6138 -1.5460 -2.1863 0.1157

JOB |

Energies

Energy Value Units
SCF Done: -983.249578559 Eh
Zero-point correction 0.168639 Eh
Thermal correction to Energy 0.183832 Eh
Thermal correction to Enthalpy 0.184776 Eh
Thermal correction to Gibbs Free Energy 0.124945 Eh
Sum of electronic and zero-point Energies -983.080939 Eh
Sum of electronic and thermal Energies -983.065746 Eh
Sum of electronic and thermal Enthalpies -983.064802 Eh
Sum of electronic and thermal Free Energies -983.124633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2524 0.1515 -0.1542 6.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5805 -133.8399 -112.5845 -1.5487 -2.2434 0.1171

Report data Creative Commons License
This HTML file Creative Commons License