GENERAL INFO

Title: 000035742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1180.68963808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6278 -2.1422 -1.6435 2.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1497 -91.9161 -99.4365 -8.1448 0.4566 3.4652

JOB |

Energies

Energy Value Units
SCF Done: -1180.68962736 Eh
Zero-point correction 0.178771 Eh
Thermal correction to Energy 0.193156 Eh
Thermal correction to Enthalpy 0.194100 Eh
Thermal correction to Gibbs Free Energy 0.134515 Eh
Sum of electronic and zero-point Energies -1180.510856 Eh
Sum of electronic and thermal Energies -1180.496472 Eh
Sum of electronic and thermal Enthalpies -1180.495527 Eh
Sum of electronic and thermal Free Energies -1180.555113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7150 2.3795 1.2290 2.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0832 -89.9403 -100.3459 5.8907 -2.5973 2.1158

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