GENERAL INFO

Title: 000112273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -940.538900845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8411 2.4644 -1.0073 2.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5698 -87.2094 -96.2780 6.7033 -4.7184 0.5986

JOB |

Energies

Energy Value Units
SCF Done: -940.538900047 Eh
Zero-point correction 0.266271 Eh
Thermal correction to Energy 0.282437 Eh
Thermal correction to Enthalpy 0.283382 Eh
Thermal correction to Gibbs Free Energy 0.224177 Eh
Sum of electronic and zero-point Energies -940.272629 Eh
Sum of electronic and thermal Energies -940.256463 Eh
Sum of electronic and thermal Enthalpies -940.255519 Eh
Sum of electronic and thermal Free Energies -940.314723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5470 2.5563 0.9804 2.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2730 -84.9404 -96.3669 -5.8874 -4.4790 -0.0833

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