GENERAL INFO

Title: 000115624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 2 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: -937.166794033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0253 0.1902 2.3425 3.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3443 -77.1882 -90.8406 -0.0648 14.8686 -5.2361

JOB |

Energies

Energy Value Units
SCF Done: -937.166822557 Eh
Zero-point correction 0.217576 Eh
Thermal correction to Energy 0.232260 Eh
Thermal correction to Enthalpy 0.233204 Eh
Thermal correction to Gibbs Free Energy 0.174092 Eh
Sum of electronic and zero-point Energies -936.949246 Eh
Sum of electronic and thermal Energies -936.934562 Eh
Sum of electronic and thermal Enthalpies -936.933618 Eh
Sum of electronic and thermal Free Energies -936.992730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0059 0.6712 -2.2701 3.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3583 -75.1186 -92.9090 5.3289 -13.0253 0.9415

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