GENERAL INFO

Title: 000261886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N5O2
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: -735.920203218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4441 2.2675 -0.2526 2.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3292 -82.9077 -90.1895 -9.5469 1.1273 4.4619

JOB |

Energies

Energy Value Units
SCF Done: -735.920181570 Eh
Zero-point correction 0.221332 Eh
Thermal correction to Energy 0.238143 Eh
Thermal correction to Enthalpy 0.239087 Eh
Thermal correction to Gibbs Free Energy 0.175890 Eh
Sum of electronic and zero-point Energies -735.698850 Eh
Sum of electronic and thermal Energies -735.682038 Eh
Sum of electronic and thermal Enthalpies -735.681094 Eh
Sum of electronic and thermal Free Energies -735.744291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5496 2.2018 0.1990 2.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3857 -86.0996 -88.4692 -9.6385 -0.3755 5.2870

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