GENERAL INFO

Title: 000234501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5
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: -736.675953509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5393 1.9084 0.0923 1.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2209 -95.6567 -102.8073 3.1489 0.7180 -2.6575

JOB |

Energies

Energy Value Units
SCF Done: -736.675953494 Eh
Zero-point correction 0.215924 Eh
Thermal correction to Energy 0.229760 Eh
Thermal correction to Enthalpy 0.230704 Eh
Thermal correction to Gibbs Free Energy 0.173036 Eh
Sum of electronic and zero-point Energies -736.460029 Eh
Sum of electronic and thermal Energies -736.446193 Eh
Sum of electronic and thermal Enthalpies -736.445249 Eh
Sum of electronic and thermal Free Energies -736.502918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5425 -1.9017 -0.1748 1.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1225 -95.4432 -103.0267 -2.9639 -0.7635 -2.3630

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