GENERAL INFO

Title: 000142956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 1 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: -863.231022917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5935 5.5835 0.1576 6.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4346 -90.5003 -81.1404 6.4705 -0.6335 -0.4874

JOB |

Energies

Energy Value Units
SCF Done: -863.231002393 Eh
Zero-point correction 0.235396 Eh
Thermal correction to Energy 0.249402 Eh
Thermal correction to Enthalpy 0.250346 Eh
Thermal correction to Gibbs Free Energy 0.194163 Eh
Sum of electronic and zero-point Energies -862.995607 Eh
Sum of electronic and thermal Energies -862.981601 Eh
Sum of electronic and thermal Enthalpies -862.980656 Eh
Sum of electronic and thermal Free Energies -863.036839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8576 5.3805 -0.5349 6.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4594 -89.1026 -81.0599 7.4947 -1.2186 0.0778

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