GENERAL INFO

Title: 000088279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 1 N 2 O 1
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: -836.532577173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8231 -0.8919 -0.0036 3.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0193 -60.7649 -57.5296 -5.6960 0.0107 -0.0100

JOB |

Energies

Energy Value Units
SCF Done: -836.532659343 Eh
Zero-point correction 0.074161 Eh
Thermal correction to Energy 0.081624 Eh
Thermal correction to Enthalpy 0.082568 Eh
Thermal correction to Gibbs Free Energy 0.040607 Eh
Sum of electronic and zero-point Energies -836.458499 Eh
Sum of electronic and thermal Energies -836.451036 Eh
Sum of electronic and thermal Enthalpies -836.450091 Eh
Sum of electronic and thermal Free Energies -836.492053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6834 -1.3580 0.0029 3.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5271 -59.6794 -57.5305 5.6018 0.0058 0.0130

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