GENERAL INFO

Title: 000248566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4
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: -645.687643105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0339 1.3897 -0.6275 4.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9554 -82.2641 -92.2702 -5.7347 1.9299 -8.4376

JOB |

Energies

Energy Value Units
SCF Done: -645.687636168 Eh
Zero-point correction 0.234999 Eh
Thermal correction to Energy 0.250079 Eh
Thermal correction to Enthalpy 0.251023 Eh
Thermal correction to Gibbs Free Energy 0.191058 Eh
Sum of electronic and zero-point Energies -645.452637 Eh
Sum of electronic and thermal Energies -645.437557 Eh
Sum of electronic and thermal Enthalpies -645.436613 Eh
Sum of electronic and thermal Free Energies -645.496578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0564 1.4574 0.1276 4.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3171 -77.7052 -97.0524 -5.0966 -1.0724 -0.7869

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