GENERAL INFO

Title: 000035666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -1117.48345434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8639 2.7060 0.3366 2.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2080 -104.9094 -100.6724 5.6226 1.0535 -0.5027

JOB |

Energies

Energy Value Units
SCF Done: -1117.48346159 Eh
Zero-point correction 0.146152 Eh
Thermal correction to Energy 0.159241 Eh
Thermal correction to Enthalpy 0.160185 Eh
Thermal correction to Gibbs Free Energy 0.104828 Eh
Sum of electronic and zero-point Energies -1117.337309 Eh
Sum of electronic and thermal Energies -1117.324221 Eh
Sum of electronic and thermal Enthalpies -1117.323276 Eh
Sum of electronic and thermal Free Energies -1117.378633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4786 2.4478 0.0013 2.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5734 -99.6405 -100.6189 -10.0223 0.0013 -0.0077

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