GENERAL INFO

Title: 000086447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -1583.52454487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1662 3.3898 4.3914 5.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0437 -113.1743 -120.2673 9.8960 4.9001 -7.7182

JOB |

Energies

Energy Value Units
SCF Done: -1583.52449575 Eh
Zero-point correction 0.197614 Eh
Thermal correction to Energy 0.215313 Eh
Thermal correction to Enthalpy 0.216257 Eh
Thermal correction to Gibbs Free Energy 0.150224 Eh
Sum of electronic and zero-point Energies -1583.326882 Eh
Sum of electronic and thermal Energies -1583.309183 Eh
Sum of electronic and thermal Enthalpies -1583.308239 Eh
Sum of electronic and thermal Free Energies -1583.374272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8317 3.8637 -4.1452 5.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2022 -114.0778 -117.4978 -12.0371 6.0522 7.1133

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