GENERAL INFO

Title: 000034997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 6 N 4 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: -3245.12340128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3747 3.2766 -0.0997 3.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4755 -129.4189 -131.2130 -2.8496 0.2017 0.0258

JOB |

Energies

Energy Value Units
SCF Done: -3245.12344109 Eh
Zero-point correction 0.079361 Eh
Thermal correction to Energy 0.095378 Eh
Thermal correction to Enthalpy 0.096322 Eh
Thermal correction to Gibbs Free Energy 0.032832 Eh
Sum of electronic and zero-point Energies -3245.044080 Eh
Sum of electronic and thermal Energies -3245.028064 Eh
Sum of electronic and thermal Enthalpies -3245.027119 Eh
Sum of electronic and thermal Free Energies -3245.090609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2538 3.2890 -0.0620 3.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2141 -127.4820 -131.2128 -2.8803 0.0218 0.0823

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