GENERAL INFO

Title: 000252203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N9
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: -994.695397080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6660 -3.4762 0.5222 7.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3285 -106.4659 -134.2681 1.8823 -4.1130 0.8349

JOB |

Energies

Energy Value Units
SCF Done: -994.695400854 Eh
Zero-point correction 0.265298 Eh
Thermal correction to Energy 0.283719 Eh
Thermal correction to Enthalpy 0.284663 Eh
Thermal correction to Gibbs Free Energy 0.218943 Eh
Sum of electronic and zero-point Energies -994.430103 Eh
Sum of electronic and thermal Energies -994.411682 Eh
Sum of electronic and thermal Enthalpies -994.410738 Eh
Sum of electronic and thermal Free Energies -994.476458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6614 3.4922 0.4729 7.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5220 -106.6465 -134.1529 1.3019 4.4434 -1.3009

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