GENERAL INFO

Title: 000251453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155009
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: -740.633644075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0453 -6.6195 -0.0397 6.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3475 -87.3437 -97.9768 -1.1194 -1.5800 -3.0635

JOB |

Energies

Energy Value Units
SCF Done: -740.633641358 Eh
Zero-point correction 0.228066 Eh
Thermal correction to Energy 0.242590 Eh
Thermal correction to Enthalpy 0.243535 Eh
Thermal correction to Gibbs Free Energy 0.186597 Eh
Sum of electronic and zero-point Energies -740.405575 Eh
Sum of electronic and thermal Energies -740.391051 Eh
Sum of electronic and thermal Enthalpies -740.390107 Eh
Sum of electronic and thermal Free Energies -740.447044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4174 -5.9735 0.8030 6.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9314 -87.7816 -98.6687 0.0608 -0.7603 1.8277

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