GENERAL INFO

Title: 000104739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5
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: -737.877789987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1875 0.4099 0.4878 6.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0398 -97.6705 -102.1778 0.8270 2.6874 -1.6005

JOB |

Energies

Energy Value Units
SCF Done: -737.877766390 Eh
Zero-point correction 0.235859 Eh
Thermal correction to Energy 0.251363 Eh
Thermal correction to Enthalpy 0.252307 Eh
Thermal correction to Gibbs Free Energy 0.193484 Eh
Sum of electronic and zero-point Energies -737.641907 Eh
Sum of electronic and thermal Energies -737.626403 Eh
Sum of electronic and thermal Enthalpies -737.625459 Eh
Sum of electronic and thermal Free Energies -737.684282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2001 0.1566 -0.4762 6.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2094 -97.6507 -102.2145 0.4420 2.4902 1.6621

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