GENERAL INFO

Title: 000237526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3O
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: -551.327232646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5255 -3.9585 1.8940 4.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5107 -78.9655 -69.1093 3.5535 -0.9657 -6.0496

JOB |

Energies

Energy Value Units
SCF Done: -551.327221655 Eh
Zero-point correction 0.203193 Eh
Thermal correction to Energy 0.217451 Eh
Thermal correction to Enthalpy 0.218395 Eh
Thermal correction to Gibbs Free Energy 0.159666 Eh
Sum of electronic and zero-point Energies -551.124029 Eh
Sum of electronic and thermal Energies -551.109770 Eh
Sum of electronic and thermal Enthalpies -551.108826 Eh
Sum of electronic and thermal Free Energies -551.167556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2797 3.9051 -2.0508 4.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8173 -80.3435 -68.8490 -1.3816 0.3591 -5.1925

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