GENERAL INFO

Title: 000148938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1012.17289321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7973 0.7321 1.6635 4.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9237 -76.5271 -92.8487 4.3947 -4.1407 0.2556

JOB |

Energies

Energy Value Units
SCF Done: -1012.17281270 Eh
Zero-point correction 0.219871 Eh
Thermal correction to Energy 0.235394 Eh
Thermal correction to Enthalpy 0.236338 Eh
Thermal correction to Gibbs Free Energy 0.175965 Eh
Sum of electronic and zero-point Energies -1011.952942 Eh
Sum of electronic and thermal Energies -1011.937419 Eh
Sum of electronic and thermal Enthalpies -1011.936475 Eh
Sum of electronic and thermal Free Energies -1011.996848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0341 0.4452 -1.1166 4.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4127 -80.7783 -91.0143 -10.2561 -1.7660 3.5523

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