GENERAL INFO

Title: 000220024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O4S
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: -1125.38914263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6013 -0.1707 3.0888 3.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5842 -101.4785 -110.9627 0.0946 -4.7752 0.5769

JOB |

Energies

Energy Value Units
SCF Done: -1125.38913903 Eh
Zero-point correction 0.229523 Eh
Thermal correction to Energy 0.246513 Eh
Thermal correction to Enthalpy 0.247457 Eh
Thermal correction to Gibbs Free Energy 0.181036 Eh
Sum of electronic and zero-point Energies -1125.159616 Eh
Sum of electronic and thermal Energies -1125.142626 Eh
Sum of electronic and thermal Enthalpies -1125.141682 Eh
Sum of electronic and thermal Free Energies -1125.208103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5927 -0.1054 3.0934 3.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7940 -101.4579 -110.8556 0.0589 -5.2619 0.3597

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