GENERAL INFO

Title: 000267645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O3
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: -887.191616416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9581 3.1811 0.2070 4.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6854 -114.7605 -105.7292 13.1045 -5.7641 3.2146

JOB |

Energies

Energy Value Units
SCF Done: -887.191647988 Eh
Zero-point correction 0.240836 Eh
Thermal correction to Energy 0.256002 Eh
Thermal correction to Enthalpy 0.256947 Eh
Thermal correction to Gibbs Free Energy 0.198129 Eh
Sum of electronic and zero-point Energies -886.950812 Eh
Sum of electronic and thermal Energies -886.935646 Eh
Sum of electronic and thermal Enthalpies -886.934701 Eh
Sum of electronic and thermal Free Energies -886.993519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1408 2.8861 0.8492 4.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2532 -114.7931 -105.0363 14.1871 -1.7205 1.2014

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