GENERAL INFO

Title: 000199077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1050.28503452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2637 2.8192 -0.3608 3.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9660 -95.8164 -96.6350 8.6346 -5.7643 1.0896

JOB |

Energies

Energy Value Units
SCF Done: -1050.28502218 Eh
Zero-point correction 0.228638 Eh
Thermal correction to Energy 0.243340 Eh
Thermal correction to Enthalpy 0.244284 Eh
Thermal correction to Gibbs Free Energy 0.186480 Eh
Sum of electronic and zero-point Energies -1050.056384 Eh
Sum of electronic and thermal Energies -1050.041682 Eh
Sum of electronic and thermal Enthalpies -1050.040738 Eh
Sum of electronic and thermal Free Energies -1050.098543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0610 2.9237 0.6386 3.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0435 -97.5669 -97.1210 -7.2635 -6.2390 -1.8356

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