GENERAL INFO

Title: 000178713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -2072.96556224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1374 -2.9242 2.5566 8.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1518 -158.3841 -157.5314 10.6044 -17.1224 4.9854

JOB |

Energies

Energy Value Units
SCF Done: -2072.96559801 Eh
Zero-point correction 0.287455 Eh
Thermal correction to Energy 0.314461 Eh
Thermal correction to Enthalpy 0.315405 Eh
Thermal correction to Gibbs Free Energy 0.226263 Eh
Sum of electronic and zero-point Energies -2072.678143 Eh
Sum of electronic and thermal Energies -2072.651137 Eh
Sum of electronic and thermal Enthalpies -2072.650193 Eh
Sum of electronic and thermal Free Energies -2072.739335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5806 3.2069 3.5258 8.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0940 -158.8645 -162.1438 8.3151 17.7369 -7.4835

Report data Creative Commons License
This HTML file Creative Commons License