GENERAL INFO

Title: 000251206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18OS
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: -940.531224783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6916 1.0557 3.6296 3.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1449 -90.7097 -96.6758 7.0656 1.9615 -1.9844

JOB |

Energies

Energy Value Units
SCF Done: -940.531227169 Eh
Zero-point correction 0.269312 Eh
Thermal correction to Energy 0.285447 Eh
Thermal correction to Enthalpy 0.286391 Eh
Thermal correction to Gibbs Free Energy 0.223315 Eh
Sum of electronic and zero-point Energies -940.261915 Eh
Sum of electronic and thermal Energies -940.245781 Eh
Sum of electronic and thermal Enthalpies -940.244836 Eh
Sum of electronic and thermal Free Energies -940.307912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4896 -0.7787 -3.7311 3.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4202 -90.6411 -95.9962 -6.8573 -2.8213 -1.2879

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