GENERAL INFO

Title: 000248597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7N3O6
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: -1037.55378757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4066 -0.0132 -0.1462 5.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1507 -146.5491 -116.7011 -0.1084 -0.4661 -0.3281

JOB |

Energies

Energy Value Units
SCF Done: -1037.55377705 Eh
Zero-point correction 0.174498 Eh
Thermal correction to Energy 0.191828 Eh
Thermal correction to Enthalpy 0.192773 Eh
Thermal correction to Gibbs Free Energy 0.127406 Eh
Sum of electronic and zero-point Energies -1037.379279 Eh
Sum of electronic and thermal Energies -1037.361949 Eh
Sum of electronic and thermal Enthalpies -1037.361004 Eh
Sum of electronic and thermal Free Energies -1037.426371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4073 0.0044 0.1178 5.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3692 -146.4404 -116.8017 0.1491 -0.5294 1.8293

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