GENERAL INFO

Title: 000258044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N6O8
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: -1429.70909294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0024 -2.4495 2.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6776 -209.6051 -145.9344 -0.0070 0.0020 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1429.70909294 Eh
Zero-point correction 0.245164 Eh
Thermal correction to Energy 0.267181 Eh
Thermal correction to Enthalpy 0.268125 Eh
Thermal correction to Gibbs Free Energy 0.191670 Eh
Sum of electronic and zero-point Energies -1429.463929 Eh
Sum of electronic and thermal Energies -1429.441912 Eh
Sum of electronic and thermal Enthalpies -1429.440968 Eh
Sum of electronic and thermal Free Energies -1429.517423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0024 2.4495 2.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6777 -209.6051 -145.7801 0.0164 0.0020 -0.0006

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