GENERAL INFO

Title: 000206683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123916
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: -645.679605031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9868 -0.0110 -0.2020 3.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1457 -87.5948 -94.2329 11.4027 -1.5869 -1.0129

JOB |

Energies

Energy Value Units
SCF Done: -645.679603549 Eh
Zero-point correction 0.235768 Eh
Thermal correction to Energy 0.249874 Eh
Thermal correction to Enthalpy 0.250819 Eh
Thermal correction to Gibbs Free Energy 0.193959 Eh
Sum of electronic and zero-point Energies -645.443836 Eh
Sum of electronic and thermal Energies -645.429729 Eh
Sum of electronic and thermal Enthalpies -645.428785 Eh
Sum of electronic and thermal Free Energies -645.485645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9859 0.0483 0.2120 3.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5192 -87.8041 -94.2288 -11.2157 1.5716 -1.0141

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