GENERAL INFO

Title: 000260208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16OS
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: -901.295940218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2542 0.5530 1.2195 1.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4251 -77.2454 -90.4368 -2.2816 10.4155 -4.1662

JOB |

Energies

Energy Value Units
SCF Done: -901.295939006 Eh
Zero-point correction 0.241337 Eh
Thermal correction to Energy 0.256610 Eh
Thermal correction to Enthalpy 0.257554 Eh
Thermal correction to Gibbs Free Energy 0.196367 Eh
Sum of electronic and zero-point Energies -901.054602 Eh
Sum of electronic and thermal Energies -901.039329 Eh
Sum of electronic and thermal Enthalpies -901.038385 Eh
Sum of electronic and thermal Free Energies -901.099572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2695 0.5262 1.2156 1.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8548 -76.5997 -90.1694 -3.0460 9.7943 -3.7416

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