GENERAL INFO

Title: 000256831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O3
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: -754.598420320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4332 0.4193 -5.0246 6.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3920 -87.0852 -109.0420 2.0140 25.9196 -1.1552

JOB |

Energies

Energy Value Units
SCF Done: -754.598441124 Eh
Zero-point correction 0.185337 Eh
Thermal correction to Energy 0.199968 Eh
Thermal correction to Enthalpy 0.200913 Eh
Thermal correction to Gibbs Free Energy 0.142879 Eh
Sum of electronic and zero-point Energies -754.413104 Eh
Sum of electronic and thermal Energies -754.398473 Eh
Sum of electronic and thermal Enthalpies -754.397528 Eh
Sum of electronic and thermal Free Energies -754.455562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8747 3.2506 0.0113 6.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2757 -88.6044 -87.4954 -28.0295 -0.0354 -0.0152

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