GENERAL INFO

Title: 000299181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O3S
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: -1012.17634388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6373 0.3402 1.2501 4.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3858 -84.6990 -96.4179 2.8768 8.0146 1.3680

JOB |

Energies

Energy Value Units
SCF Done: -1012.17633711 Eh
Zero-point correction 0.218089 Eh
Thermal correction to Energy 0.234398 Eh
Thermal correction to Enthalpy 0.235342 Eh
Thermal correction to Gibbs Free Energy 0.175290 Eh
Sum of electronic and zero-point Energies -1011.958248 Eh
Sum of electronic and thermal Energies -1011.941939 Eh
Sum of electronic and thermal Enthalpies -1011.940995 Eh
Sum of electronic and thermal Free Energies -1012.001047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6016 0.4592 1.3402 4.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9892 -84.7974 -96.8152 2.9189 7.6903 1.0275

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