GENERAL INFO

Title: 000033395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 3 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: -2041.03466808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2014 -4.9805 0.0293 4.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9742 -131.1234 -123.4653 0.3219 2.6996 0.0868

JOB |

Energies

Energy Value Units
SCF Done: -2041.03464706 Eh
Zero-point correction 0.216086 Eh
Thermal correction to Energy 0.235462 Eh
Thermal correction to Enthalpy 0.236406 Eh
Thermal correction to Gibbs Free Energy 0.163130 Eh
Sum of electronic and zero-point Energies -2040.818561 Eh
Sum of electronic and thermal Energies -2040.799185 Eh
Sum of electronic and thermal Enthalpies -2040.798241 Eh
Sum of electronic and thermal Free Energies -2040.871517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2919 -4.9762 -0.0264 4.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8668 -125.8174 -123.5775 -0.4677 2.3518 -0.1008

Report data Creative Commons License
This HTML file Creative Commons License