GENERAL INFO

Title: 000078516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 1 N 2 O 2
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: -836.825662883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1366 4.4208 -2.9413 5.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0757 -58.6253 -53.6490 -9.8770 8.2100 1.8282

JOB |

Energies

Energy Value Units
SCF Done: -836.825657578 Eh
Zero-point correction 0.090110 Eh
Thermal correction to Energy 0.098846 Eh
Thermal correction to Enthalpy 0.099790 Eh
Thermal correction to Gibbs Free Energy 0.054598 Eh
Sum of electronic and zero-point Energies -836.735548 Eh
Sum of electronic and thermal Energies -836.726812 Eh
Sum of electronic and thermal Enthalpies -836.725867 Eh
Sum of electronic and thermal Free Energies -836.771060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6444 -4.9940 0.7549 5.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7493 -53.7991 -53.2566 15.7898 -1.8663 -1.6573

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