GENERAL INFO

Title: 000276889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2S
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: -975.260553271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2797 1.7334 -1.9827 2.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0076 -92.1796 -90.8898 -6.6330 -0.7187 1.4428

JOB |

Energies

Energy Value Units
SCF Done: -975.260476844 Eh
Zero-point correction 0.223404 Eh
Thermal correction to Energy 0.238875 Eh
Thermal correction to Enthalpy 0.239819 Eh
Thermal correction to Gibbs Free Energy 0.174617 Eh
Sum of electronic and zero-point Energies -975.037073 Eh
Sum of electronic and thermal Energies -975.021602 Eh
Sum of electronic and thermal Enthalpies -975.020658 Eh
Sum of electronic and thermal Free Energies -975.085860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1395 -1.5379 -2.1516 2.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0792 -91.3923 -90.9910 -6.6967 0.6169 -1.5507

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