GENERAL INFO

Title: 000254656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O3
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: -716.584662028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4882 -1.4820 -0.0019 6.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3346 -89.4572 -83.2370 6.4080 0.0175 -0.0601

JOB |

Energies

Energy Value Units
SCF Done: -716.584640780 Eh
Zero-point correction 0.181471 Eh
Thermal correction to Energy 0.195708 Eh
Thermal correction to Enthalpy 0.196652 Eh
Thermal correction to Gibbs Free Energy 0.136903 Eh
Sum of electronic and zero-point Energies -716.403170 Eh
Sum of electronic and thermal Energies -716.388933 Eh
Sum of electronic and thermal Enthalpies -716.387989 Eh
Sum of electronic and thermal Free Energies -716.447738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4175 1.7651 -0.0038 6.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5844 -89.9687 -83.2366 -3.9729 -0.0370 -0.0505

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