GENERAL INFO

Title: 000002468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -510.747415915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1471 0.8773 -0.1014 1.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8667 -51.6877 -71.9872 9.2188 0.1488 -3.6504

JOB |

Energies

Energy Value Units
SCF Done: -510.747390150 Eh
Zero-point correction 0.222385 Eh
Thermal correction to Energy 0.235938 Eh
Thermal correction to Enthalpy 0.236882 Eh
Thermal correction to Gibbs Free Energy 0.181910 Eh
Sum of electronic and zero-point Energies -510.525005 Eh
Sum of electronic and thermal Energies -510.511452 Eh
Sum of electronic and thermal Enthalpies -510.510508 Eh
Sum of electronic and thermal Free Energies -510.565480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1125 -0.9258 0.0300 1.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5514 -50.6962 -72.2371 -8.9579 -0.8610 -2.5382

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