GENERAL INFO

Title: 000252129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3
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: -665.322670076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4281 5.7605 0.0004 5.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6370 -102.8398 -88.4931 2.7160 0.0003 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -665.322667188 Eh
Zero-point correction 0.209269 Eh
Thermal correction to Energy 0.221132 Eh
Thermal correction to Enthalpy 0.222077 Eh
Thermal correction to Gibbs Free Energy 0.170702 Eh
Sum of electronic and zero-point Energies -665.113398 Eh
Sum of electronic and thermal Energies -665.101535 Eh
Sum of electronic and thermal Enthalpies -665.100591 Eh
Sum of electronic and thermal Free Energies -665.151966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4758 5.7568 -0.0004 5.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6241 -103.1133 -88.4932 -2.6159 0.0003 0.0028

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