GENERAL INFO

Title: 000027829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -762.770549336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9788 3.0042 1.2520 3.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3247 -48.0610 -47.2615 -6.1742 -1.4381 -0.8286

JOB |

Energies

Energy Value Units
SCF Done: -762.770555650 Eh
Zero-point correction 0.106377 Eh
Thermal correction to Energy 0.114892 Eh
Thermal correction to Enthalpy 0.115836 Eh
Thermal correction to Gibbs Free Energy 0.071735 Eh
Sum of electronic and zero-point Energies -762.664179 Eh
Sum of electronic and thermal Energies -762.655664 Eh
Sum of electronic and thermal Enthalpies -762.654720 Eh
Sum of electronic and thermal Free Energies -762.698821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1578 3.1921 -0.1413 3.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9567 -48.2024 -46.8301 -6.6791 1.6517 0.2101

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