GENERAL INFO

Title: 000255443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4O3
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: -677.269048888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0653 7.2859 0.3339 7.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5112 -91.4499 -74.1713 -19.3007 -1.0135 -0.8619

JOB |

Energies

Energy Value Units
SCF Done: -677.269054709 Eh
Zero-point correction 0.152545 Eh
Thermal correction to Energy 0.165269 Eh
Thermal correction to Enthalpy 0.166213 Eh
Thermal correction to Gibbs Free Energy 0.113352 Eh
Sum of electronic and zero-point Energies -677.116510 Eh
Sum of electronic and thermal Energies -677.103786 Eh
Sum of electronic and thermal Enthalpies -677.102842 Eh
Sum of electronic and thermal Free Energies -677.155703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1119 -6.7590 0.0002 7.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4668 -96.9302 -74.1261 -14.6645 0.0120 -0.0048

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