GENERAL INFO

Title: 000215914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N5O
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: -1046.12538981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2032 -4.1039 -1.1729 4.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4593 -132.1183 -137.7360 -2.7986 -7.0667 -4.0287

JOB |

Energies

Energy Value Units
SCF Done: -1046.12541413 Eh
Zero-point correction 0.365278 Eh
Thermal correction to Energy 0.388278 Eh
Thermal correction to Enthalpy 0.389222 Eh
Thermal correction to Gibbs Free Energy 0.310243 Eh
Sum of electronic and zero-point Energies -1045.760136 Eh
Sum of electronic and thermal Energies -1045.737136 Eh
Sum of electronic and thermal Enthalpies -1045.736192 Eh
Sum of electronic and thermal Free Energies -1045.815171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1800 -3.9543 -1.1095 4.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4245 -133.9718 -139.2315 6.8357 -10.4344 -1.7667

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