GENERAL INFO

Title: 000118248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 Cl 1 N 3 O 3
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: -1271.65033448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6348 0.4983 -2.1017 3.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2187 -135.6623 -101.5612 3.1930 6.7699 2.1583

JOB |

Energies

Energy Value Units
SCF Done: -1271.65034424 Eh
Zero-point correction 0.155843 Eh
Thermal correction to Energy 0.170057 Eh
Thermal correction to Enthalpy 0.171001 Eh
Thermal correction to Gibbs Free Energy 0.112619 Eh
Sum of electronic and zero-point Energies -1271.494501 Eh
Sum of electronic and thermal Energies -1271.480287 Eh
Sum of electronic and thermal Enthalpies -1271.479343 Eh
Sum of electronic and thermal Free Energies -1271.537725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3412 -0.7285 -2.3653 3.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8845 -125.0615 -109.5912 5.8689 4.5057 16.8290

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