GENERAL INFO

Title: 000242579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N5O2
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: -885.771560941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3277 -0.6794 -0.0650 0.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0036 -108.3558 -112.4856 24.3678 2.1808 0.6073

JOB |

Energies

Energy Value Units
SCF Done: -885.771561982 Eh
Zero-point correction 0.201929 Eh
Thermal correction to Energy 0.216938 Eh
Thermal correction to Enthalpy 0.217882 Eh
Thermal correction to Gibbs Free Energy 0.158908 Eh
Sum of electronic and zero-point Energies -885.569633 Eh
Sum of electronic and thermal Energies -885.554624 Eh
Sum of electronic and thermal Enthalpies -885.553680 Eh
Sum of electronic and thermal Free Energies -885.612654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3390 0.6769 0.0067 0.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2341 -109.1506 -112.5580 -24.0607 0.0120 0.0612

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