GENERAL INFO

Title: 000192460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 5 O 1
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: -855.814694184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6386 1.8547 -0.3750 1.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4723 -100.9513 -112.9435 1.0437 1.0145 -1.5920

JOB |

Energies

Energy Value Units
SCF Done: -855.814600784 Eh
Zero-point correction 0.336653 Eh
Thermal correction to Energy 0.354687 Eh
Thermal correction to Enthalpy 0.355632 Eh
Thermal correction to Gibbs Free Energy 0.289068 Eh
Sum of electronic and zero-point Energies -855.477948 Eh
Sum of electronic and thermal Energies -855.459913 Eh
Sum of electronic and thermal Enthalpies -855.458969 Eh
Sum of electronic and thermal Free Energies -855.525533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1152 1.9562 0.3859 1.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6149 -101.6227 -112.8872 4.1319 1.3009 1.3949

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