GENERAL INFO

Title: 000099995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 1 S 2
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: -1300.46947133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1113 -0.5799 4.3358 4.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7689 -103.9262 -104.3868 -2.2760 -4.5944 5.2147

JOB |

Energies

Energy Value Units
SCF Done: -1300.46941521 Eh
Zero-point correction 0.270210 Eh
Thermal correction to Energy 0.284761 Eh
Thermal correction to Enthalpy 0.285706 Eh
Thermal correction to Gibbs Free Energy 0.228390 Eh
Sum of electronic and zero-point Energies -1300.199205 Eh
Sum of electronic and thermal Energies -1300.184654 Eh
Sum of electronic and thermal Enthalpies -1300.183710 Eh
Sum of electronic and thermal Free Energies -1300.241025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1955 0.4345 -4.3498 4.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8587 -103.5665 -104.4201 2.5526 3.2947 5.3786

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