GENERAL INFO

Title: 000194841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 1 N 7 O 5 S 2
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: -2593.54209574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9986 -4.2526 -8.0323 9.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8244 -200.5981 -207.0301 15.5000 19.7635 -11.9020

JOB |

Energies

Energy Value Units
SCF Done: -2593.54210081 Eh
Zero-point correction 0.294927 Eh
Thermal correction to Energy 0.323680 Eh
Thermal correction to Enthalpy 0.324624 Eh
Thermal correction to Gibbs Free Energy 0.229105 Eh
Sum of electronic and zero-point Energies -2593.247173 Eh
Sum of electronic and thermal Energies -2593.218421 Eh
Sum of electronic and thermal Enthalpies -2593.217476 Eh
Sum of electronic and thermal Free Energies -2593.312995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1805 6.7020 6.1071 9.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9159 -203.8292 -194.8170 -28.8434 -20.1412 -6.4159

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