GENERAL INFO

Title: 000223270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131940
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: -740.653746860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1693 4.7958 -0.2432 4.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3006 -85.8458 -112.0791 -2.0805 4.9306 1.3162

JOB |

Energies

Energy Value Units
SCF Done: -740.653722646 Eh
Zero-point correction 0.222197 Eh
Thermal correction to Energy 0.240316 Eh
Thermal correction to Enthalpy 0.241260 Eh
Thermal correction to Gibbs Free Energy 0.173352 Eh
Sum of electronic and zero-point Energies -740.431526 Eh
Sum of electronic and thermal Energies -740.413407 Eh
Sum of electronic and thermal Enthalpies -740.412462 Eh
Sum of electronic and thermal Free Energies -740.480370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4605 4.5131 -0.7666 4.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9515 -89.8527 -111.0661 10.5202 0.6747 -1.7320

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