GENERAL INFO

Title: 000053559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1142.68637391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2862 0.8620 -1.1338 1.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7854 -102.1615 -96.0968 4.2313 -2.5153 7.2318

JOB |

Energies

Energy Value Units
SCF Done: -1142.68636328 Eh
Zero-point correction 0.173161 Eh
Thermal correction to Energy 0.187376 Eh
Thermal correction to Enthalpy 0.188320 Eh
Thermal correction to Gibbs Free Energy 0.127890 Eh
Sum of electronic and zero-point Energies -1142.513203 Eh
Sum of electronic and thermal Energies -1142.498987 Eh
Sum of electronic and thermal Enthalpies -1142.498043 Eh
Sum of electronic and thermal Free Energies -1142.558473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4220 1.1358 0.8014 1.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9002 -104.4415 -91.8676 -7.2030 -3.1035 -3.2305

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