GENERAL INFO

Title: 000146005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Cl 1 N 1 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: -857.801478289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6595 -0.1326 -0.9138 1.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6686 -53.4973 -52.0618 -11.8871 7.0586 -1.0650

JOB |

Energies

Energy Value Units
SCF Done: -857.801462988 Eh
Zero-point correction 0.098964 Eh
Thermal correction to Energy 0.108438 Eh
Thermal correction to Enthalpy 0.109382 Eh
Thermal correction to Gibbs Free Energy 0.061985 Eh
Sum of electronic and zero-point Energies -857.702499 Eh
Sum of electronic and thermal Energies -857.693025 Eh
Sum of electronic and thermal Enthalpies -857.692081 Eh
Sum of electronic and thermal Free Energies -857.739478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6124 -0.0660 0.9529 1.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4746 -52.7578 -51.4767 12.2610 5.8103 2.1300

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