GENERAL INFO

Title: 000153092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 9 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: -1810.73187986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7107 3.0336 1.3889 6.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3878 -140.3910 -151.1431 7.6055 12.2619 -1.4369

JOB |

Energies

Energy Value Units
SCF Done: -1810.73191546 Eh
Zero-point correction 0.213584 Eh
Thermal correction to Energy 0.232768 Eh
Thermal correction to Enthalpy 0.233712 Eh
Thermal correction to Gibbs Free Energy 0.165157 Eh
Sum of electronic and zero-point Energies -1810.518331 Eh
Sum of electronic and thermal Energies -1810.499148 Eh
Sum of electronic and thermal Enthalpies -1810.498204 Eh
Sum of electronic and thermal Free Energies -1810.566759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8500 -2.7375 1.4225 6.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2264 -140.0616 -151.3682 7.0436 -12.3473 1.0440

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