GENERAL INFO

Title: 000149489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 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: -1084.52177632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1748 8.0735 -2.3677 10.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2329 -86.7918 -90.3358 18.7869 -7.5469 -5.0348

JOB |

Energies

Energy Value Units
SCF Done: -1084.52174131 Eh
Zero-point correction 0.165605 Eh
Thermal correction to Energy 0.178600 Eh
Thermal correction to Enthalpy 0.179544 Eh
Thermal correction to Gibbs Free Energy 0.125279 Eh
Sum of electronic and zero-point Energies -1084.356136 Eh
Sum of electronic and thermal Energies -1084.343142 Eh
Sum of electronic and thermal Enthalpies -1084.342197 Eh
Sum of electronic and thermal Free Energies -1084.396462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2286 8.3296 0.8603 10.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5958 -80.0575 -93.4156 18.0571 0.4852 -3.6494

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