GENERAL INFO

Title: 000202776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -942.880900473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4134 -4.3338 -1.5485 4.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9860 -105.1347 -94.2624 0.5394 -0.0062 -3.2126

JOB |

Energies

Energy Value Units
SCF Done: -942.880821153 Eh
Zero-point correction 0.318400 Eh
Thermal correction to Energy 0.333443 Eh
Thermal correction to Enthalpy 0.334387 Eh
Thermal correction to Gibbs Free Energy 0.274995 Eh
Sum of electronic and zero-point Energies -942.562421 Eh
Sum of electronic and thermal Energies -942.547378 Eh
Sum of electronic and thermal Enthalpies -942.546434 Eh
Sum of electronic and thermal Free Energies -942.605826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5465 -4.5816 -0.2490 4.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0323 -105.7590 -93.4132 1.0677 0.1888 0.0386

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