GENERAL INFO

Title: 000035520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 6 N 3 O 1
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: -3192.32124559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -1.8946 1.7062 2.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7912 -145.6779 -124.9156 0.0037 -0.0026 2.2894

JOB |

Energies

Energy Value Units
SCF Done: -3192.32124551 Eh
Zero-point correction 0.111800 Eh
Thermal correction to Energy 0.128027 Eh
Thermal correction to Enthalpy 0.128971 Eh
Thermal correction to Gibbs Free Energy 0.065513 Eh
Sum of electronic and zero-point Energies -3192.209446 Eh
Sum of electronic and thermal Energies -3192.193219 Eh
Sum of electronic and thermal Enthalpies -3192.192275 Eh
Sum of electronic and thermal Free Energies -3192.255733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.9074 -1.6918 2.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7913 -146.9307 -124.5980 -0.0025 -0.0024 -2.5133

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