GENERAL INFO

Title: 000198694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 2
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: -740.714999646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4124 1.9714 0.0581 5.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1439 -84.1362 -91.4994 9.0518 3.3852 0.7979

JOB |

Energies

Energy Value Units
SCF Done: -740.715000472 Eh
Zero-point correction 0.229509 Eh
Thermal correction to Energy 0.244385 Eh
Thermal correction to Enthalpy 0.245329 Eh
Thermal correction to Gibbs Free Energy 0.187396 Eh
Sum of electronic and zero-point Energies -740.485491 Eh
Sum of electronic and thermal Energies -740.470616 Eh
Sum of electronic and thermal Enthalpies -740.469672 Eh
Sum of electronic and thermal Free Energies -740.527605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3468 2.1052 -0.4013 5.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0181 -85.1487 -91.6210 -9.2315 4.4394 -0.8627

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