GENERAL INFO

Title: 000283276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O2
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: -664.651919123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6481 -2.2509 -1.7998 3.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4111 -83.1759 -80.5109 3.6926 4.2555 1.5807

JOB |

Energies

Energy Value Units
SCF Done: -664.651917058 Eh
Zero-point correction 0.215395 Eh
Thermal correction to Energy 0.230005 Eh
Thermal correction to Enthalpy 0.230949 Eh
Thermal correction to Gibbs Free Energy 0.172983 Eh
Sum of electronic and zero-point Energies -664.436523 Eh
Sum of electronic and thermal Energies -664.421912 Eh
Sum of electronic and thermal Enthalpies -664.420968 Eh
Sum of electronic and thermal Free Energies -664.478934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7964 -2.7379 -0.0481 3.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7842 -81.3428 -83.0771 4.5764 0.3444 0.7827

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