GENERAL INFO

Title: 000227535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N5O
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: -1047.31011327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9558 -0.6003 -1.3113 4.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2504 -139.1078 -141.3725 -5.0781 -8.2445 -6.6159

JOB |

Energies

Energy Value Units
SCF Done: -1047.31013988 Eh
Zero-point correction 0.385677 Eh
Thermal correction to Energy 0.409303 Eh
Thermal correction to Enthalpy 0.410247 Eh
Thermal correction to Gibbs Free Energy 0.328287 Eh
Sum of electronic and zero-point Energies -1046.924463 Eh
Sum of electronic and thermal Energies -1046.900837 Eh
Sum of electronic and thermal Enthalpies -1046.899893 Eh
Sum of electronic and thermal Free Energies -1046.981853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9870 0.0018 -1.3527 4.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5636 -135.0416 -146.1872 -1.5013 8.0492 4.3690

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