GENERAL INFO

Title: 000284038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl3N5
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: -2116.01638041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1478 2.3498 -4.5020 5.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4558 -133.5233 -128.4285 -12.7853 24.6131 -9.9959

JOB |

Energies

Energy Value Units
SCF Done: -2116.01639098 Eh
Zero-point correction 0.206593 Eh
Thermal correction to Energy 0.224826 Eh
Thermal correction to Enthalpy 0.225770 Eh
Thermal correction to Gibbs Free Energy 0.157657 Eh
Sum of electronic and zero-point Energies -2115.809798 Eh
Sum of electronic and thermal Energies -2115.791565 Eh
Sum of electronic and thermal Enthalpies -2115.790621 Eh
Sum of electronic and thermal Free Energies -2115.858734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3339 -4.6537 -0.0109 5.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4885 -108.2000 -140.6604 21.3250 -0.0270 0.0458

Report data Creative Commons License
This HTML file Creative Commons License