GENERAL INFO

Title: 000289117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O2S
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: -1052.57439110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1062 -0.7231 -0.3868 1.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0418 -105.2320 -102.5937 1.3222 1.1019 -7.9003

JOB |

Energies

Energy Value Units
SCF Done: -1052.57443453 Eh
Zero-point correction 0.260187 Eh
Thermal correction to Energy 0.276131 Eh
Thermal correction to Enthalpy 0.277075 Eh
Thermal correction to Gibbs Free Energy 0.212187 Eh
Sum of electronic and zero-point Energies -1052.314248 Eh
Sum of electronic and thermal Energies -1052.298304 Eh
Sum of electronic and thermal Enthalpies -1052.297359 Eh
Sum of electronic and thermal Free Energies -1052.362247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1454 0.6222 0.4453 1.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4984 -103.8611 -103.9663 -0.1581 -0.8366 -8.0213

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