GENERAL INFO

Title: 000078538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1011.13488245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6248 2.3074 1.8393 3.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7354 -75.0014 -91.9494 -12.1123 5.0064 2.4219

JOB |

Energies

Energy Value Units
SCF Done: -1011.13492211 Eh
Zero-point correction 0.199569 Eh
Thermal correction to Energy 0.214645 Eh
Thermal correction to Enthalpy 0.215589 Eh
Thermal correction to Gibbs Free Energy 0.154867 Eh
Sum of electronic and zero-point Energies -1010.935353 Eh
Sum of electronic and thermal Energies -1010.920277 Eh
Sum of electronic and thermal Enthalpies -1010.919333 Eh
Sum of electronic and thermal Free Energies -1010.980055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6190 -2.4229 1.6863 3.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9485 -74.7946 -91.9323 -12.3828 -5.4135 -1.5487

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