GENERAL INFO

Title: 000283572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N6O5
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: -1286.53054710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9589 -2.7147 0.2652 3.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2747 -149.9953 -149.1612 -5.2153 1.0496 -1.5816

JOB |

Energies

Energy Value Units
SCF Done: -1286.53049639 Eh
Zero-point correction 0.357288 Eh
Thermal correction to Energy 0.381809 Eh
Thermal correction to Enthalpy 0.382753 Eh
Thermal correction to Gibbs Free Energy 0.300761 Eh
Sum of electronic and zero-point Energies -1286.173208 Eh
Sum of electronic and thermal Energies -1286.148687 Eh
Sum of electronic and thermal Enthalpies -1286.147743 Eh
Sum of electronic and thermal Free Energies -1286.229735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9979 -2.6004 0.7237 3.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0487 -149.1748 -150.3618 4.0503 -0.1727 1.5339

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