GENERAL INFO

Title: 000017468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 1 N 2 O 6
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: -1137.13081706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6889 0.5564 1.7998 2.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6937 -78.2086 -75.6182 1.1914 4.6914 4.9961

JOB |

Energies

Energy Value Units
SCF Done: -1137.13080548 Eh
Zero-point correction 0.102937 Eh
Thermal correction to Energy 0.115587 Eh
Thermal correction to Enthalpy 0.116531 Eh
Thermal correction to Gibbs Free Energy 0.060424 Eh
Sum of electronic and zero-point Energies -1137.027868 Eh
Sum of electronic and thermal Energies -1137.015218 Eh
Sum of electronic and thermal Enthalpies -1137.014274 Eh
Sum of electronic and thermal Free Energies -1137.070381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7098 0.1902 1.8663 2.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6145 -80.1841 -73.9212 -0.0676 4.9345 3.5942

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