GENERAL INFO

Title: 000104458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -1314.77575521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7654 4.4018 4.4438 7.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6744 -80.0421 -75.8803 -7.5887 -2.8627 5.5304

JOB |

Energies

Energy Value Units
SCF Done: -1314.77572737 Eh
Zero-point correction 0.112673 Eh
Thermal correction to Energy 0.125097 Eh
Thermal correction to Enthalpy 0.126042 Eh
Thermal correction to Gibbs Free Energy 0.071211 Eh
Sum of electronic and zero-point Energies -1314.663054 Eh
Sum of electronic and thermal Energies -1314.650630 Eh
Sum of electronic and thermal Enthalpies -1314.649686 Eh
Sum of electronic and thermal Free Energies -1314.704516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9344 -4.2868 -4.3710 7.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6929 -78.8007 -75.7518 9.4673 2.9726 5.4470

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