GENERAL INFO

Title: 000097295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 3 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: -1965.18266745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1328 -1.5453 -6.0883 7.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0716 -113.1241 -115.4522 -5.7140 -12.5407 -1.2340

JOB |

Energies

Energy Value Units
SCF Done: -1965.18266221 Eh
Zero-point correction 0.139608 Eh
Thermal correction to Energy 0.154706 Eh
Thermal correction to Enthalpy 0.155651 Eh
Thermal correction to Gibbs Free Energy 0.095464 Eh
Sum of electronic and zero-point Energies -1965.043055 Eh
Sum of electronic and thermal Energies -1965.027956 Eh
Sum of electronic and thermal Enthalpies -1965.027012 Eh
Sum of electronic and thermal Free Energies -1965.087198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3427 -2.5536 -5.6189 7.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0578 -113.7953 -116.3615 -8.2323 -12.0490 -2.0240

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