GENERAL INFO

Title: 000139169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 2 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: -863.320347503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0092 -0.0093 5.1777 5.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5123 -83.9920 -79.4855 3.5991 -0.0083 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -863.320313688 Eh
Zero-point correction 0.248119 Eh
Thermal correction to Energy 0.263131 Eh
Thermal correction to Enthalpy 0.264075 Eh
Thermal correction to Gibbs Free Energy 0.206453 Eh
Sum of electronic and zero-point Energies -863.072195 Eh
Sum of electronic and thermal Energies -863.057183 Eh
Sum of electronic and thermal Enthalpies -863.056239 Eh
Sum of electronic and thermal Free Energies -863.113860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 0.0086 5.1775 5.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9535 -83.5502 -78.4223 4.4769 -0.0003 -0.0057

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