GENERAL INFO

Title: 000028329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 5 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: -931.015990388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0777 -1.7236 -0.4704 3.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8111 -120.1826 -119.3330 1.2433 -4.1139 -0.5870

JOB |

Energies

Energy Value Units
SCF Done: -931.016034585 Eh
Zero-point correction 0.339453 Eh
Thermal correction to Energy 0.360682 Eh
Thermal correction to Enthalpy 0.361627 Eh
Thermal correction to Gibbs Free Energy 0.287883 Eh
Sum of electronic and zero-point Energies -930.676582 Eh
Sum of electronic and thermal Energies -930.655352 Eh
Sum of electronic and thermal Enthalpies -930.654408 Eh
Sum of electronic and thermal Free Energies -930.728152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1123 -1.7152 0.2061 3.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4160 -120.1401 -119.4691 -0.8472 -4.2594 0.5801

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