GENERAL INFO

Title: 000163677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -741.891302447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5189 3.7899 0.0041 3.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4113 -113.4208 -93.1305 2.3243 -0.0055 -0.0215

JOB |

Energies

Energy Value Units
SCF Done: -741.891300154 Eh
Zero-point correction 0.246514 Eh
Thermal correction to Energy 0.262899 Eh
Thermal correction to Enthalpy 0.263844 Eh
Thermal correction to Gibbs Free Energy 0.202848 Eh
Sum of electronic and zero-point Energies -741.644786 Eh
Sum of electronic and thermal Energies -741.628401 Eh
Sum of electronic and thermal Enthalpies -741.627456 Eh
Sum of electronic and thermal Free Energies -741.688453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4935 -3.7933 0.0004 3.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3691 -113.7699 -93.1305 -1.9936 -0.0017 0.0016

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