GENERAL INFO

Title: 000181122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1164.65122275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0670 -5.2323 1.0838 5.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0470 -123.1176 -111.2148 -6.7671 -10.6466 -2.6670

JOB |

Energies

Energy Value Units
SCF Done: -1164.65123847 Eh
Zero-point correction 0.258227 Eh
Thermal correction to Energy 0.277046 Eh
Thermal correction to Enthalpy 0.277990 Eh
Thermal correction to Gibbs Free Energy 0.208024 Eh
Sum of electronic and zero-point Energies -1164.393012 Eh
Sum of electronic and thermal Energies -1164.374193 Eh
Sum of electronic and thermal Enthalpies -1164.373249 Eh
Sum of electronic and thermal Free Energies -1164.443214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0949 -5.2939 0.7220 5.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8729 -122.2045 -111.8036 -4.6647 -11.1170 -3.5154

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