GENERAL INFO

Title: 000047073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -875.983640676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4059 0.1444 0.5775 2.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9485 -73.3278 -56.2242 -0.5579 0.2576 -1.0036

JOB |

Energies

Energy Value Units
SCF Done: -875.983645223 Eh
Zero-point correction 0.115335 Eh
Thermal correction to Energy 0.125628 Eh
Thermal correction to Enthalpy 0.126572 Eh
Thermal correction to Gibbs Free Energy 0.077771 Eh
Sum of electronic and zero-point Energies -875.868311 Eh
Sum of electronic and thermal Energies -875.858017 Eh
Sum of electronic and thermal Enthalpies -875.857073 Eh
Sum of electronic and thermal Free Energies -875.905875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4157 -0.1268 0.5397 2.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1318 -73.0412 -56.2973 -1.7125 0.3860 -1.3144

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