GENERAL INFO

Title: 000236857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O
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: -627.520337188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2192 -5.4975 -0.5251 5.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9214 -79.2919 -87.6596 17.8578 1.1895 0.3799

JOB |

Energies

Energy Value Units
SCF Done: -627.520350563 Eh
Zero-point correction 0.216133 Eh
Thermal correction to Energy 0.230912 Eh
Thermal correction to Enthalpy 0.231856 Eh
Thermal correction to Gibbs Free Energy 0.172298 Eh
Sum of electronic and zero-point Energies -627.304217 Eh
Sum of electronic and thermal Energies -627.289439 Eh
Sum of electronic and thermal Enthalpies -627.288494 Eh
Sum of electronic and thermal Free Energies -627.348052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2812 5.5073 -0.1131 5.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7262 -80.0232 -87.6338 17.1133 -0.8852 -0.6196

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