GENERAL INFO

Title: 000144466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 2 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: -1104.58040088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7208 2.1651 -1.9126 3.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1927 -91.9861 -88.4338 -8.6572 0.2432 -7.4395

JOB |

Energies

Energy Value Units
SCF Done: -1104.58039510 Eh
Zero-point correction 0.165567 Eh
Thermal correction to Energy 0.179549 Eh
Thermal correction to Enthalpy 0.180493 Eh
Thermal correction to Gibbs Free Energy 0.121082 Eh
Sum of electronic and zero-point Energies -1104.414829 Eh
Sum of electronic and thermal Energies -1104.400846 Eh
Sum of electronic and thermal Enthalpies -1104.399902 Eh
Sum of electronic and thermal Free Energies -1104.459313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7712 -1.5763 2.3847 3.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6617 -91.8198 -86.2678 10.8900 -0.9222 -5.4272

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