GENERAL INFO

Title: 000227282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N6
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: -870.482163437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0057 -2.4892 0.0030 2.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3497 -113.4149 -113.5022 0.0296 25.2139 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -870.482179578 Eh
Zero-point correction 0.287189 Eh
Thermal correction to Energy 0.306238 Eh
Thermal correction to Enthalpy 0.307182 Eh
Thermal correction to Gibbs Free Energy 0.239085 Eh
Sum of electronic and zero-point Energies -870.194990 Eh
Sum of electronic and thermal Energies -870.175941 Eh
Sum of electronic and thermal Enthalpies -870.174997 Eh
Sum of electronic and thermal Free Energies -870.243094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 -2.4890 0.0044 2.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8062 -112.8337 -115.0446 0.0412 22.9154 0.0069

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