GENERAL INFO

Title: 000145944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 6 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: -1212.71907880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0533 -1.3681 0.2972 8.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6984 -143.0987 -156.5849 -14.4028 4.7981 1.5052

JOB |

Energies

Energy Value Units
SCF Done: -1212.71904479 Eh
Zero-point correction 0.374641 Eh
Thermal correction to Energy 0.400849 Eh
Thermal correction to Enthalpy 0.401793 Eh
Thermal correction to Gibbs Free Energy 0.314445 Eh
Sum of electronic and zero-point Energies -1212.344404 Eh
Sum of electronic and thermal Energies -1212.318196 Eh
Sum of electronic and thermal Enthalpies -1212.317251 Eh
Sum of electronic and thermal Free Energies -1212.404600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0241 -1.4725 -0.5142 8.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5614 -145.5808 -153.8388 -14.5908 -0.8797 6.1109

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