GENERAL INFO

Title: 000074774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 N 1 O 5
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: -1236.40567731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7794 -0.2408 0.1857 4.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2842 -123.5415 -95.3547 -1.7169 -0.3264 -0.5049

JOB |

Energies

Energy Value Units
SCF Done: -1236.40568102 Eh
Zero-point correction 0.140513 Eh
Thermal correction to Energy 0.155632 Eh
Thermal correction to Enthalpy 0.156577 Eh
Thermal correction to Gibbs Free Energy 0.095595 Eh
Sum of electronic and zero-point Energies -1236.265168 Eh
Sum of electronic and thermal Energies -1236.250049 Eh
Sum of electronic and thermal Enthalpies -1236.249104 Eh
Sum of electronic and thermal Free Energies -1236.310086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3304 -2.0452 0.0139 4.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9494 -121.1926 -95.3649 8.9329 -0.0420 -0.0850

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