GENERAL INFO

Title: 000268426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O4
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: -1017.58989553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1666 8.8124 -3.2790 13.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9224 -126.7368 -110.1148 -23.2882 14.1817 -7.3574

JOB |

Energies

Energy Value Units
SCF Done: -1017.58994159 Eh
Zero-point correction 0.258689 Eh
Thermal correction to Energy 0.277697 Eh
Thermal correction to Enthalpy 0.278642 Eh
Thermal correction to Gibbs Free Energy 0.211477 Eh
Sum of electronic and zero-point Energies -1017.331252 Eh
Sum of electronic and thermal Energies -1017.312244 Eh
Sum of electronic and thermal Enthalpies -1017.311300 Eh
Sum of electronic and thermal Free Energies -1017.378465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5360 5.6116 -5.2166 13.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7784 -109.9671 -117.9818 17.9367 -22.9954 -7.5476

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