GENERAL INFO

Title: 000254030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157800
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: -829.511172191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8929 0.4716 -1.3592 3.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7129 -105.6767 -100.9319 -0.6487 5.7091 -2.8666

JOB |

Energies

Energy Value Units
SCF Done: -829.511175097 Eh
Zero-point correction 0.176378 Eh
Thermal correction to Energy 0.190519 Eh
Thermal correction to Enthalpy 0.191463 Eh
Thermal correction to Gibbs Free Energy 0.132665 Eh
Sum of electronic and zero-point Energies -829.334797 Eh
Sum of electronic and thermal Energies -829.320656 Eh
Sum of electronic and thermal Enthalpies -829.319712 Eh
Sum of electronic and thermal Free Energies -829.378510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8882 1.4478 -0.0095 3.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0753 -99.4320 -107.1758 -5.7422 0.0608 -0.0737

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