GENERAL INFO

Title: 000281654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191776
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: -677.242946470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5799 -1.4878 -0.0017 2.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9826 -55.1618 -74.1912 -6.8273 0.0545 0.0170

JOB |

Energies

Energy Value Units
SCF Done: -677.242944137 Eh
Zero-point correction 0.152670 Eh
Thermal correction to Energy 0.164857 Eh
Thermal correction to Enthalpy 0.165801 Eh
Thermal correction to Gibbs Free Energy 0.113391 Eh
Sum of electronic and zero-point Energies -677.090274 Eh
Sum of electronic and thermal Energies -677.078087 Eh
Sum of electronic and thermal Enthalpies -677.077143 Eh
Sum of electronic and thermal Free Energies -677.129554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8570 -1.1227 0.0014 2.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9851 -60.2138 -74.1908 -17.0985 0.0065 0.0013

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