GENERAL INFO

Title: 000163715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -1272.88187580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6060 0.8890 -1.4264 3.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4631 -106.4489 -112.7512 9.5782 -6.0115 -4.9592

JOB |

Energies

Energy Value Units
SCF Done: -1272.88191717 Eh
Zero-point correction 0.179053 Eh
Thermal correction to Energy 0.194449 Eh
Thermal correction to Enthalpy 0.195394 Eh
Thermal correction to Gibbs Free Energy 0.134605 Eh
Sum of electronic and zero-point Energies -1272.702864 Eh
Sum of electronic and thermal Energies -1272.687468 Eh
Sum of electronic and thermal Enthalpies -1272.686524 Eh
Sum of electronic and thermal Free Energies -1272.747312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5959 0.4641 1.6382 3.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8534 -105.9930 -111.4601 -9.4205 -4.6381 5.8512

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