GENERAL INFO

Title: 000049095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1026.22672738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3374 4.1650 -0.4583 4.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0613 -76.6895 -67.4299 11.7942 -1.7771 1.4045

JOB |

Energies

Energy Value Units
SCF Done: -1026.22673271 Eh
Zero-point correction 0.124326 Eh
Thermal correction to Energy 0.136560 Eh
Thermal correction to Enthalpy 0.137504 Eh
Thermal correction to Gibbs Free Energy 0.083299 Eh
Sum of electronic and zero-point Energies -1026.102406 Eh
Sum of electronic and thermal Energies -1026.090173 Eh
Sum of electronic and thermal Enthalpies -1026.089229 Eh
Sum of electronic and thermal Free Energies -1026.143433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1889 4.3677 -0.4823 4.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6782 -70.1548 -67.4759 10.0980 -2.5428 0.8252

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