GENERAL INFO

Title: 000002932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 5 O 4
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: -1158.60753416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5172 0.9066 -4.7505 5.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4948 -147.3365 -131.5202 -10.7953 -21.2824 0.4308

JOB |

Energies

Energy Value Units
SCF Done: -1158.60746960 Eh
Zero-point correction 0.379866 Eh
Thermal correction to Energy 0.406361 Eh
Thermal correction to Enthalpy 0.407305 Eh
Thermal correction to Gibbs Free Energy 0.317404 Eh
Sum of electronic and zero-point Energies -1158.227604 Eh
Sum of electronic and thermal Energies -1158.201109 Eh
Sum of electronic and thermal Enthalpies -1158.200165 Eh
Sum of electronic and thermal Free Energies -1158.290065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4838 -1.4700 -4.6328 5.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2300 -147.2246 -132.3043 -7.8122 23.0232 1.5582

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