GENERAL INFO

Title: 000127577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -1128.88499882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1408 1.2518 2.6069 2.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8502 -106.9997 -107.5628 15.0100 -6.3506 2.9240

JOB |

Energies

Energy Value Units
SCF Done: -1128.88512803 Eh
Zero-point correction 0.282885 Eh
Thermal correction to Energy 0.302288 Eh
Thermal correction to Enthalpy 0.303232 Eh
Thermal correction to Gibbs Free Energy 0.234110 Eh
Sum of electronic and zero-point Energies -1128.602243 Eh
Sum of electronic and thermal Energies -1128.582840 Eh
Sum of electronic and thermal Enthalpies -1128.581896 Eh
Sum of electronic and thermal Free Energies -1128.651018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1486 1.5945 2.4128 2.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3335 -105.4144 -107.8356 14.2824 -8.1330 3.0324

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