GENERAL INFO

Title: 000270052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClN2O5
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: -1294.15966503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6246 2.8780 3.7098 7.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6741 -118.9977 -108.1972 -1.1709 -9.4219 2.0059

JOB |

Energies

Energy Value Units
SCF Done: -1294.15968163 Eh
Zero-point correction 0.205587 Eh
Thermal correction to Energy 0.221478 Eh
Thermal correction to Enthalpy 0.222422 Eh
Thermal correction to Gibbs Free Energy 0.160997 Eh
Sum of electronic and zero-point Energies -1293.954094 Eh
Sum of electronic and thermal Energies -1293.938203 Eh
Sum of electronic and thermal Enthalpies -1293.937259 Eh
Sum of electronic and thermal Free Energies -1293.998684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9084 4.3027 3.3282 7.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9228 -114.4850 -107.5905 -3.0215 -6.9989 7.0355

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