GENERAL INFO

Title: 000240647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O6
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: -1116.26444940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 1.3850 -0.0005 1.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9324 -133.8734 -128.2678 -0.0088 -0.0023 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1116.26444940 Eh
Zero-point correction 0.232272 Eh
Thermal correction to Energy 0.252916 Eh
Thermal correction to Enthalpy 0.253861 Eh
Thermal correction to Gibbs Free Energy 0.179446 Eh
Sum of electronic and zero-point Energies -1116.032177 Eh
Sum of electronic and thermal Energies -1116.011533 Eh
Sum of electronic and thermal Enthalpies -1116.010589 Eh
Sum of electronic and thermal Free Energies -1116.085004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3850 -0.0005 1.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9324 -133.9888 -128.2678 0.0000 0.0023 -0.0016

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