GENERAL INFO

Title: 000142260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -747.871689903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8304 -0.8922 -0.3162 1.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8920 -68.7329 -63.6774 -2.4153 -0.2111 2.1691

JOB |

Energies

Energy Value Units
SCF Done: -747.871609198 Eh
Zero-point correction 0.197921 Eh
Thermal correction to Energy 0.208706 Eh
Thermal correction to Enthalpy 0.209651 Eh
Thermal correction to Gibbs Free Energy 0.161712 Eh
Sum of electronic and zero-point Energies -747.673688 Eh
Sum of electronic and thermal Energies -747.662903 Eh
Sum of electronic and thermal Enthalpies -747.661959 Eh
Sum of electronic and thermal Free Energies -747.709898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7753 0.8852 -0.4494 1.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2452 -68.6638 -63.1689 -2.9808 0.6966 -1.7361

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