GENERAL INFO

Title: 000235296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O3
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: -833.146953914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0174 -1.2055 1.2505 3.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4232 -103.8511 -97.9224 -6.1358 4.4287 3.3016

JOB |

Energies

Energy Value Units
SCF Done: -833.146926731 Eh
Zero-point correction 0.244289 Eh
Thermal correction to Energy 0.260497 Eh
Thermal correction to Enthalpy 0.261441 Eh
Thermal correction to Gibbs Free Energy 0.200100 Eh
Sum of electronic and zero-point Energies -832.902638 Eh
Sum of electronic and thermal Energies -832.886430 Eh
Sum of electronic and thermal Enthalpies -832.885486 Eh
Sum of electronic and thermal Free Energies -832.946827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0406 1.0961 -1.2948 3.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9922 -103.3857 -98.5291 5.7615 -4.9202 3.7608

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