GENERAL INFO

Title: 000100309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81629
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: -832.396798305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0991 -1.7268 -0.0080 6.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1838 -96.6775 -116.1288 10.5018 -0.0112 -0.0326

JOB |

Energies

Energy Value Units
SCF Done: -832.396794205 Eh
Zero-point correction 0.279203 Eh
Thermal correction to Energy 0.295509 Eh
Thermal correction to Enthalpy 0.296453 Eh
Thermal correction to Gibbs Free Energy 0.235392 Eh
Sum of electronic and zero-point Energies -832.117591 Eh
Sum of electronic and thermal Energies -832.101285 Eh
Sum of electronic and thermal Enthalpies -832.100341 Eh
Sum of electronic and thermal Free Energies -832.161402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0789 1.7973 0.0107 6.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1008 -96.3674 -116.1287 -10.8143 -0.0014 -0.0250

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