GENERAL INFO

Title: 000034996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 5 N 4
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: -2710.67901340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8540 6.1618 -0.0004 6.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4833 -99.9097 -115.6173 2.8116 0.0049 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -2710.67902709 Eh
Zero-point correction 0.087514 Eh
Thermal correction to Energy 0.100977 Eh
Thermal correction to Enthalpy 0.101921 Eh
Thermal correction to Gibbs Free Energy 0.044618 Eh
Sum of electronic and zero-point Energies -2710.591513 Eh
Sum of electronic and thermal Energies -2710.578050 Eh
Sum of electronic and thermal Enthalpies -2710.577106 Eh
Sum of electronic and thermal Free Energies -2710.634409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5007 6.2005 -0.0008 6.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6360 -94.5021 -115.6169 2.5338 0.0058 0.0056

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