GENERAL INFO

Title: 000268830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N8O
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: -1096.50076476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3665 0.2230 -5.8761 5.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2627 -192.7815 -155.6684 -7.0243 -2.6628 -0.3926

JOB |

Energies

Energy Value Units
SCF Done: -1096.50076644 Eh
Zero-point correction 0.367502 Eh
Thermal correction to Energy 0.395149 Eh
Thermal correction to Enthalpy 0.396093 Eh
Thermal correction to Gibbs Free Energy 0.301306 Eh
Sum of electronic and zero-point Energies -1096.133264 Eh
Sum of electronic and thermal Energies -1096.105618 Eh
Sum of electronic and thermal Enthalpies -1096.104674 Eh
Sum of electronic and thermal Free Energies -1096.199460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 -0.2238 5.8869 5.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4842 -192.6584 -154.5443 6.8064 -1.1852 0.0970

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