GENERAL INFO

Title: 000162751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 1 N 2 O 4
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: -1064.31133540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4202 3.9954 0.5022 4.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4811 -73.5922 -77.2764 -7.3842 4.8077 -0.5433

JOB |

Energies

Energy Value Units
SCF Done: -1064.31134156 Eh
Zero-point correction 0.129692 Eh
Thermal correction to Energy 0.142457 Eh
Thermal correction to Enthalpy 0.143401 Eh
Thermal correction to Gibbs Free Energy 0.089193 Eh
Sum of electronic and zero-point Energies -1064.181649 Eh
Sum of electronic and thermal Energies -1064.168885 Eh
Sum of electronic and thermal Enthalpies -1064.167941 Eh
Sum of electronic and thermal Free Energies -1064.222149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3771 4.0079 0.4325 4.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3059 -73.6430 -77.0683 -6.0095 5.1769 -0.7124

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