GENERAL INFO

Title: 000115993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -815.667656540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6327 -0.0467 1.3319 2.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9502 -97.5935 -104.9140 7.0180 -1.2428 4.7150

JOB |

Energies

Energy Value Units
SCF Done: -815.667660882 Eh
Zero-point correction 0.298811 Eh
Thermal correction to Energy 0.317459 Eh
Thermal correction to Enthalpy 0.318403 Eh
Thermal correction to Gibbs Free Energy 0.251659 Eh
Sum of electronic and zero-point Energies -815.368850 Eh
Sum of electronic and thermal Energies -815.350202 Eh
Sum of electronic and thermal Enthalpies -815.349258 Eh
Sum of electronic and thermal Free Energies -815.416002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6643 0.0150 1.2934 2.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9892 -96.7583 -105.5184 7.3758 1.3011 -4.2349

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