GENERAL INFO

Title: 000093879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 1 N 2 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: -2035.09104555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1177 2.5466 4.6170 5.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3346 -164.6382 -173.1467 7.1090 -11.7792 11.4989

JOB |

Energies

Energy Value Units
SCF Done: -2035.09103498 Eh
Zero-point correction 0.283142 Eh
Thermal correction to Energy 0.309252 Eh
Thermal correction to Enthalpy 0.310196 Eh
Thermal correction to Gibbs Free Energy 0.220815 Eh
Sum of electronic and zero-point Energies -2034.807893 Eh
Sum of electronic and thermal Energies -2034.781783 Eh
Sum of electronic and thermal Enthalpies -2034.780839 Eh
Sum of electronic and thermal Free Energies -2034.870220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3651 -1.4500 5.0087 5.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9374 -167.1131 -166.4762 15.4395 15.1891 -8.8794

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