GENERAL INFO

Title: 000207459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 6
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: -832.425790252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0879 0.5185 0.2895 5.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4874 -89.3356 -114.0166 -5.0018 -0.9408 3.6179

JOB |

Energies

Energy Value Units
SCF Done: -832.425778276 Eh
Zero-point correction 0.284411 Eh
Thermal correction to Energy 0.300481 Eh
Thermal correction to Enthalpy 0.301425 Eh
Thermal correction to Gibbs Free Energy 0.239670 Eh
Sum of electronic and zero-point Energies -832.141368 Eh
Sum of electronic and thermal Energies -832.125298 Eh
Sum of electronic and thermal Enthalpies -832.124353 Eh
Sum of electronic and thermal Free Energies -832.186109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0893 -0.5438 -0.2108 5.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2487 -88.9853 -114.3945 5.2106 0.8115 1.9528

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