GENERAL INFO

Title: 000002515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2335
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: -968.021510687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6648 3.8382 1.7990 4.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7630 -115.4185 -126.7738 -0.5475 -1.6461 -0.2076

JOB |

Energies

Energy Value Units
SCF Done: -968.021476783 Eh
Zero-point correction 0.334745 Eh
Thermal correction to Energy 0.356438 Eh
Thermal correction to Enthalpy 0.357382 Eh
Thermal correction to Gibbs Free Energy 0.281491 Eh
Sum of electronic and zero-point Energies -967.686732 Eh
Sum of electronic and thermal Energies -967.665039 Eh
Sum of electronic and thermal Enthalpies -967.664094 Eh
Sum of electronic and thermal Free Energies -967.739986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5636 4.1572 -0.8993 4.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7125 -117.1477 -126.0797 -0.2287 -1.7291 2.7404

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