GENERAL INFO

Title: 000265283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3O2
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: -626.549895776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8359 -2.7851 -0.0118 4.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0951 -68.1937 -78.7463 -12.0732 0.0652 -0.0255

JOB |

Energies

Energy Value Units
SCF Done: -626.549890723 Eh
Zero-point correction 0.209804 Eh
Thermal correction to Energy 0.223832 Eh
Thermal correction to Enthalpy 0.224776 Eh
Thermal correction to Gibbs Free Energy 0.168769 Eh
Sum of electronic and zero-point Energies -626.340087 Eh
Sum of electronic and thermal Energies -626.326059 Eh
Sum of electronic and thermal Enthalpies -626.325114 Eh
Sum of electronic and thermal Free Energies -626.381122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9194 2.6661 -0.0171 4.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7943 -68.1427 -78.7460 -12.4838 -0.0654 0.0392

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