GENERAL INFO

Title: 000294321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O2
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: -740.710117033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3967 2.6817 -2.0987 3.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3157 -109.2446 -92.8022 -19.5379 -4.2455 -2.0057

JOB |

Energies

Energy Value Units
SCF Done: -740.710118123 Eh
Zero-point correction 0.227636 Eh
Thermal correction to Energy 0.243711 Eh
Thermal correction to Enthalpy 0.244656 Eh
Thermal correction to Gibbs Free Energy 0.181162 Eh
Sum of electronic and zero-point Energies -740.482482 Eh
Sum of electronic and thermal Energies -740.466407 Eh
Sum of electronic and thermal Enthalpies -740.465463 Eh
Sum of electronic and thermal Free Energies -740.528956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0475 -2.1182 -2.6947 3.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2285 -108.3359 -93.4180 -20.3072 -1.1739 -5.1674

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