GENERAL INFO

Title: 000208411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 1 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: -966.545898664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1636 -1.1759 0.8680 6.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1675 -72.4794 -79.8165 11.9319 -6.5385 -2.1776

JOB |

Energies

Energy Value Units
SCF Done: -966.545934890 Eh
Zero-point correction 0.147019 Eh
Thermal correction to Energy 0.158018 Eh
Thermal correction to Enthalpy 0.158962 Eh
Thermal correction to Gibbs Free Energy 0.109810 Eh
Sum of electronic and zero-point Energies -966.398915 Eh
Sum of electronic and thermal Energies -966.387917 Eh
Sum of electronic and thermal Enthalpies -966.386973 Eh
Sum of electronic and thermal Free Energies -966.436125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1461 -1.5336 0.0053 6.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3889 -71.8784 -80.0427 11.9256 0.0217 0.0018

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