GENERAL INFO

Title: 000255189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N10
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: -1167.73882997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0691 4.5602 0.0082 4.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6389 -157.1766 -150.8686 0.2902 4.8751 0.1025

JOB |

Energies

Energy Value Units
SCF Done: -1167.73883743 Eh
Zero-point correction 0.367324 Eh
Thermal correction to Energy 0.390631 Eh
Thermal correction to Enthalpy 0.391575 Eh
Thermal correction to Gibbs Free Energy 0.308498 Eh
Sum of electronic and zero-point Energies -1167.371513 Eh
Sum of electronic and thermal Energies -1167.348206 Eh
Sum of electronic and thermal Enthalpies -1167.347262 Eh
Sum of electronic and thermal Free Energies -1167.430340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0710 -4.5601 0.0347 4.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5621 -157.3667 -150.9476 -0.3429 -4.8306 0.1675

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