GENERAL INFO

Title: 000298482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2S
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: -937.198610881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7116 0.3897 -1.5314 1.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9538 -79.2581 -90.4814 4.5801 -2.6117 3.3909

JOB |

Energies

Energy Value Units
SCF Done: -937.198596377 Eh
Zero-point correction 0.217051 Eh
Thermal correction to Energy 0.232137 Eh
Thermal correction to Enthalpy 0.233081 Eh
Thermal correction to Gibbs Free Energy 0.170872 Eh
Sum of electronic and zero-point Energies -936.981545 Eh
Sum of electronic and thermal Energies -936.966459 Eh
Sum of electronic and thermal Enthalpies -936.965515 Eh
Sum of electronic and thermal Free Energies -937.027725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7090 0.5853 1.4692 1.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2079 -79.3631 -89.7347 -4.7726 -2.5681 -4.3737

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