GENERAL INFO

Title: 000154595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -777.130730774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0971 -2.6546 0.4073 5.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9879 -105.3179 -108.1614 3.3637 -2.9943 0.9922

JOB |

Energies

Energy Value Units
SCF Done: -777.130730948 Eh
Zero-point correction 0.263576 Eh
Thermal correction to Energy 0.280572 Eh
Thermal correction to Enthalpy 0.281516 Eh
Thermal correction to Gibbs Free Energy 0.219579 Eh
Sum of electronic and zero-point Energies -776.867155 Eh
Sum of electronic and thermal Energies -776.850159 Eh
Sum of electronic and thermal Enthalpies -776.849215 Eh
Sum of electronic and thermal Free Energies -776.911152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1003 2.6490 -0.4034 5.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6480 -105.6678 -108.1936 -2.8031 2.8271 1.0368

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