GENERAL INFO

Title: 000118249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90332
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: -1271.65109375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0523 0.3891 -1.7355 2.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1259 -132.4555 -106.8850 -5.2537 -5.3424 -6.3928

JOB |

Energies

Energy Value Units
SCF Done: -1271.65106502 Eh
Zero-point correction 0.155801 Eh
Thermal correction to Energy 0.169142 Eh
Thermal correction to Enthalpy 0.170086 Eh
Thermal correction to Gibbs Free Energy 0.114611 Eh
Sum of electronic and zero-point Energies -1271.495264 Eh
Sum of electronic and thermal Energies -1271.481923 Eh
Sum of electronic and thermal Enthalpies -1271.480979 Eh
Sum of electronic and thermal Free Energies -1271.536454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7516 0.7308 1.9421 2.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4216 -130.4430 -106.8479 4.6605 -6.1971 9.6260

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