GENERAL INFO

Title: 000243302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147805
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: -740.772865048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0252 -3.7275 -1.9705 4.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9774 -91.7392 -95.5269 -6.7306 -12.5365 1.4862

JOB |

Energies

Energy Value Units
SCF Done: -740.772835831 Eh
Zero-point correction 0.230500 Eh
Thermal correction to Energy 0.245244 Eh
Thermal correction to Enthalpy 0.246188 Eh
Thermal correction to Gibbs Free Energy 0.186265 Eh
Sum of electronic and zero-point Energies -740.542336 Eh
Sum of electronic and thermal Energies -740.527592 Eh
Sum of electronic and thermal Enthalpies -740.526648 Eh
Sum of electronic and thermal Free Energies -740.586570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1345 -2.3298 3.5107 4.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5456 -93.6519 -94.1532 0.2091 -14.5932 -2.0840

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