GENERAL INFO

Title: 000018673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 5
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: -586.877174160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5574 0.0134 0.8641 1.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2259 -65.4834 -80.8108 -0.0016 -3.6743 -0.0671

JOB |

Energies

Energy Value Units
SCF Done: -586.877174089 Eh
Zero-point correction 0.236020 Eh
Thermal correction to Energy 0.249152 Eh
Thermal correction to Enthalpy 0.250096 Eh
Thermal correction to Gibbs Free Energy 0.195642 Eh
Sum of electronic and zero-point Energies -586.641154 Eh
Sum of electronic and thermal Energies -586.628022 Eh
Sum of electronic and thermal Enthalpies -586.627078 Eh
Sum of electronic and thermal Free Energies -586.681533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5607 0.0067 -0.8583 1.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7304 -65.4831 -80.8609 -0.0098 -3.7352 0.0165

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