GENERAL INFO

Title: 000086448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 O 4 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: -1662.03915750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0958 -3.7951 -2.7553 4.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7007 -122.4267 -129.7913 -1.0826 1.1006 -13.9495

JOB |

Energies

Energy Value Units
SCF Done: -1662.03901720 Eh
Zero-point correction 0.252843 Eh
Thermal correction to Energy 0.273309 Eh
Thermal correction to Enthalpy 0.274254 Eh
Thermal correction to Gibbs Free Energy 0.201263 Eh
Sum of electronic and zero-point Energies -1661.786174 Eh
Sum of electronic and thermal Energies -1661.765708 Eh
Sum of electronic and thermal Enthalpies -1661.764764 Eh
Sum of electronic and thermal Free Energies -1661.837755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9175 3.5249 -2.9565 4.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1300 -120.5479 -133.5522 -3.7746 0.7303 13.8374

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