GENERAL INFO

Title: 000282499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180771
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: -740.670638371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0095 1.7333 0.0243 7.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3780 -90.6312 -94.8255 13.2674 -0.0427 0.0550

JOB |

Energies

Energy Value Units
SCF Done: -740.670639014 Eh
Zero-point correction 0.227418 Eh
Thermal correction to Energy 0.241215 Eh
Thermal correction to Enthalpy 0.242159 Eh
Thermal correction to Gibbs Free Energy 0.187421 Eh
Sum of electronic and zero-point Energies -740.443221 Eh
Sum of electronic and thermal Energies -740.429425 Eh
Sum of electronic and thermal Enthalpies -740.428480 Eh
Sum of electronic and thermal Free Energies -740.483218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0192 -1.6937 0.0045 7.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0681 -90.9469 -94.8254 -12.8306 -0.0123 0.0017

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