GENERAL INFO

Title: 000294211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N4O7
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: -1331.14322060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0543 -2.8207 -2.3051 6.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2700 -164.4984 -152.0975 -3.7790 -17.2772 -10.3048

JOB |

Energies

Energy Value Units
SCF Done: -1331.14332838 Eh
Zero-point correction 0.428309 Eh
Thermal correction to Energy 0.454287 Eh
Thermal correction to Enthalpy 0.455231 Eh
Thermal correction to Gibbs Free Energy 0.369588 Eh
Sum of electronic and zero-point Energies -1330.715020 Eh
Sum of electronic and thermal Energies -1330.689042 Eh
Sum of electronic and thermal Enthalpies -1330.688098 Eh
Sum of electronic and thermal Free Energies -1330.773740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3947 -3.9024 -3.4754 6.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3868 -159.5073 -150.8312 -1.3846 -19.6026 -4.9356

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