GENERAL INFO

Title: 000276799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N5
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: -737.832282583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7425 -0.3310 -0.0139 0.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7180 -96.7294 -103.4164 1.0306 0.9426 0.0689

JOB |

Energies

Energy Value Units
SCF Done: -737.832292794 Eh
Zero-point correction 0.234218 Eh
Thermal correction to Energy 0.249785 Eh
Thermal correction to Enthalpy 0.250729 Eh
Thermal correction to Gibbs Free Energy 0.190221 Eh
Sum of electronic and zero-point Energies -737.598074 Eh
Sum of electronic and thermal Energies -737.582508 Eh
Sum of electronic and thermal Enthalpies -737.581564 Eh
Sum of electronic and thermal Free Energies -737.642071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7347 0.3484 0.0043 0.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8214 -96.6799 -103.4369 1.8664 -0.0192 0.0090

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