GENERAL INFO

Title: 000231643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClN4
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: -1181.24392136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7851 1.9741 -0.0376 3.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4619 -89.4275 -116.5432 -0.6711 0.5416 -1.6455

JOB |

Energies

Energy Value Units
SCF Done: -1181.24389258 Eh
Zero-point correction 0.241435 Eh
Thermal correction to Energy 0.256933 Eh
Thermal correction to Enthalpy 0.257877 Eh
Thermal correction to Gibbs Free Energy 0.197671 Eh
Sum of electronic and zero-point Energies -1181.002458 Eh
Sum of electronic and thermal Energies -1180.986960 Eh
Sum of electronic and thermal Enthalpies -1180.986016 Eh
Sum of electronic and thermal Free Energies -1181.046222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8840 -1.8259 -0.0668 3.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0878 -89.4521 -116.6065 -3.4674 -0.1611 0.6092

Report data Creative Commons License
This HTML file Creative Commons License