GENERAL INFO

Title: 000231736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4O3
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: -829.464958041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8890 3.9790 -0.6645 9.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4712 -89.6255 -97.7226 -16.4206 5.4871 -1.4966

JOB |

Energies

Energy Value Units
SCF Done: -829.464954898 Eh
Zero-point correction 0.172929 Eh
Thermal correction to Energy 0.188339 Eh
Thermal correction to Enthalpy 0.189283 Eh
Thermal correction to Gibbs Free Energy 0.129145 Eh
Sum of electronic and zero-point Energies -829.292026 Eh
Sum of electronic and thermal Energies -829.276616 Eh
Sum of electronic and thermal Enthalpies -829.275672 Eh
Sum of electronic and thermal Free Energies -829.335810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4802 2.1908 0.7833 9.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8391 -84.3339 -98.3918 10.3593 6.5399 1.3231

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