GENERAL INFO

Title: 000274083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170149
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: -1017.59977993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8133 5.2567 0.8390 5.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0961 -128.1502 -119.8743 24.6036 -5.6370 0.8492

JOB |

Energies

Energy Value Units
SCF Done: -1017.59974804 Eh
Zero-point correction 0.260190 Eh
Thermal correction to Energy 0.278702 Eh
Thermal correction to Enthalpy 0.279646 Eh
Thermal correction to Gibbs Free Energy 0.211717 Eh
Sum of electronic and zero-point Energies -1017.339558 Eh
Sum of electronic and thermal Energies -1017.321046 Eh
Sum of electronic and thermal Enthalpies -1017.320102 Eh
Sum of electronic and thermal Free Energies -1017.388031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6557 5.1771 1.4425 5.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7324 -129.9647 -119.2639 24.7688 -4.3887 -0.4024

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