GENERAL INFO

Title: 000109112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 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: -797.125126720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7569 3.0589 -4.7939 5.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5694 -112.6380 -107.0067 -5.6233 8.2458 10.4969

JOB |

Energies

Energy Value Units
SCF Done: -797.125081194 Eh
Zero-point correction 0.266551 Eh
Thermal correction to Energy 0.283354 Eh
Thermal correction to Enthalpy 0.284298 Eh
Thermal correction to Gibbs Free Energy 0.220413 Eh
Sum of electronic and zero-point Energies -796.858531 Eh
Sum of electronic and thermal Energies -796.841727 Eh
Sum of electronic and thermal Enthalpies -796.840783 Eh
Sum of electronic and thermal Free Energies -796.904668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5826 5.4820 1.6933 5.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1985 -118.7618 -99.7627 10.0430 1.2648 -0.5057

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