GENERAL INFO

Title: 000035646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 5 N 3
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: -2655.37044515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7672 0.8042 0.9655 1.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2132 -112.1011 -109.6883 2.4982 2.3254 1.8192

JOB |

Energies

Energy Value Units
SCF Done: -2655.37046192 Eh
Zero-point correction 0.070113 Eh
Thermal correction to Energy 0.083129 Eh
Thermal correction to Enthalpy 0.084073 Eh
Thermal correction to Gibbs Free Energy 0.027485 Eh
Sum of electronic and zero-point Energies -2655.300349 Eh
Sum of electronic and thermal Energies -2655.287333 Eh
Sum of electronic and thermal Enthalpies -2655.286389 Eh
Sum of electronic and thermal Free Energies -2655.342977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7059 0.8653 0.9596 1.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8108 -111.6887 -109.6424 2.5226 2.0248 2.0829

Report data Creative Commons License
This HTML file Creative Commons License