GENERAL INFO

Title: 000140696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -760.390502243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5738 -1.6252 0.5281 1.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4369 -51.3220 -46.6073 5.8090 -1.6522 1.2763

JOB |

Energies

Energy Value Units
SCF Done: -760.390482530 Eh
Zero-point correction 0.060571 Eh
Thermal correction to Energy 0.067843 Eh
Thermal correction to Enthalpy 0.068787 Eh
Thermal correction to Gibbs Free Energy 0.027632 Eh
Sum of electronic and zero-point Energies -760.329911 Eh
Sum of electronic and thermal Energies -760.322639 Eh
Sum of electronic and thermal Enthalpies -760.321695 Eh
Sum of electronic and thermal Free Energies -760.362851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9804 -1.5118 0.0474 1.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4624 -48.9683 -46.2587 6.6510 0.0053 0.0245

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