GENERAL INFO

Title: 000069434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 O 3 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: -1471.55107652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2524 -3.1265 -3.7457 6.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4466 -113.7227 -103.7250 7.6891 -8.9226 -2.3698

JOB |

Energies

Energy Value Units
SCF Done: -1471.55097294 Eh
Zero-point correction 0.211027 Eh
Thermal correction to Energy 0.226232 Eh
Thermal correction to Enthalpy 0.227176 Eh
Thermal correction to Gibbs Free Energy 0.165752 Eh
Sum of electronic and zero-point Energies -1471.339946 Eh
Sum of electronic and thermal Energies -1471.324741 Eh
Sum of electronic and thermal Enthalpies -1471.323797 Eh
Sum of electronic and thermal Free Energies -1471.385221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0690 -3.5914 -3.5266 6.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7242 -112.3204 -102.5590 11.1129 -7.4412 -2.8931

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