GENERAL INFO

Title: 000006645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -933.659863564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2184 -0.0136 -2.7976 5.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3746 -77.2842 -84.9587 -0.0092 -8.7068 -0.0486

JOB |

Energies

Energy Value Units
SCF Done: -933.659859102 Eh
Zero-point correction 0.163206 Eh
Thermal correction to Energy 0.175850 Eh
Thermal correction to Enthalpy 0.176794 Eh
Thermal correction to Gibbs Free Energy 0.122690 Eh
Sum of electronic and zero-point Energies -933.496653 Eh
Sum of electronic and thermal Energies -933.484009 Eh
Sum of electronic and thermal Enthalpies -933.483065 Eh
Sum of electronic and thermal Free Energies -933.537169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2725 -0.0082 2.7140 5.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4024 -77.2840 -84.3463 -0.0361 8.1611 0.0069

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