GENERAL INFO

Title: 000241925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5
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: -699.855313128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0969 2.3294 0.0022 2.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9254 -70.1633 -102.1001 2.6003 -0.2835 1.1708

JOB |

Energies

Energy Value Units
SCF Done: -699.855309292 Eh
Zero-point correction 0.231824 Eh
Thermal correction to Energy 0.246696 Eh
Thermal correction to Enthalpy 0.247640 Eh
Thermal correction to Gibbs Free Energy 0.188761 Eh
Sum of electronic and zero-point Energies -699.623486 Eh
Sum of electronic and thermal Energies -699.608614 Eh
Sum of electronic and thermal Enthalpies -699.607670 Eh
Sum of electronic and thermal Free Energies -699.666548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1135 -2.3204 0.0719 2.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9286 -70.1827 -102.1523 -2.5882 -0.2075 -0.0561

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