GENERAL INFO

Title: 000163913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 N 3 O 7 S 1
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: -2015.51636317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2134 -0.2215 -0.5621 0.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8084 -145.4758 -162.7166 11.0808 -8.1448 6.4191

JOB |

Energies

Energy Value Units
SCF Done: -2015.51634312 Eh
Zero-point correction 0.311306 Eh
Thermal correction to Energy 0.338795 Eh
Thermal correction to Enthalpy 0.339739 Eh
Thermal correction to Gibbs Free Energy 0.244894 Eh
Sum of electronic and zero-point Energies -2015.205037 Eh
Sum of electronic and thermal Energies -2015.177548 Eh
Sum of electronic and thermal Enthalpies -2015.176604 Eh
Sum of electronic and thermal Free Energies -2015.271450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2381 0.0768 -0.5899 0.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0105 -153.1945 -159.5139 16.3635 3.9670 -9.7928

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