GENERAL INFO

Title: 000216673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O3
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: -890.737708624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1335 -0.7720 0.0776 6.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2626 -109.2438 -111.6166 7.9329 -0.3959 1.2902

JOB |

Energies

Energy Value Units
SCF Done: -890.737687546 Eh
Zero-point correction 0.220960 Eh
Thermal correction to Energy 0.236625 Eh
Thermal correction to Enthalpy 0.237569 Eh
Thermal correction to Gibbs Free Energy 0.175521 Eh
Sum of electronic and zero-point Energies -890.516727 Eh
Sum of electronic and thermal Energies -890.501062 Eh
Sum of electronic and thermal Enthalpies -890.500118 Eh
Sum of electronic and thermal Free Energies -890.562167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1245 0.8421 0.0587 6.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3306 -109.2566 -111.4626 7.7067 -0.1489 -1.3951

Report data Creative Commons License
This HTML file Creative Commons License