GENERAL INFO

Title: 000148224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 5 O 3
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: -968.094004119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2616 1.6470 1.7650 6.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6694 -105.2955 -113.3790 -1.4843 13.9582 -6.1663

JOB |

Energies

Energy Value Units
SCF Done: -968.094054504 Eh
Zero-point correction 0.338099 Eh
Thermal correction to Energy 0.360304 Eh
Thermal correction to Enthalpy 0.361248 Eh
Thermal correction to Gibbs Free Energy 0.283549 Eh
Sum of electronic and zero-point Energies -967.755955 Eh
Sum of electronic and thermal Energies -967.733750 Eh
Sum of electronic and thermal Enthalpies -967.732806 Eh
Sum of electronic and thermal Free Energies -967.810505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4832 1.2086 1.2428 6.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6092 -109.9808 -109.3692 -3.0427 16.3428 -5.2322

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