GENERAL INFO

Title: 000293470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190545
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: -740.737770973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2367 -2.8831 -0.0544 3.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4942 -88.7485 -96.8277 16.1646 0.9438 0.3909

JOB |

Energies

Energy Value Units
SCF Done: -740.737782583 Eh
Zero-point correction 0.229202 Eh
Thermal correction to Energy 0.243455 Eh
Thermal correction to Enthalpy 0.244399 Eh
Thermal correction to Gibbs Free Energy 0.186379 Eh
Sum of electronic and zero-point Energies -740.508581 Eh
Sum of electronic and thermal Energies -740.494327 Eh
Sum of electronic and thermal Enthalpies -740.493383 Eh
Sum of electronic and thermal Free Energies -740.551403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2208 -2.8959 0.0067 3.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2907 -88.9570 -96.8526 -16.1076 0.0206 -0.0031

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