GENERAL INFO

Title: 000256808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16OS
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: -749.056544784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4789 2.9664 1.5528 3.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1354 -66.6281 -62.5339 -10.3826 -6.1042 -1.7491

JOB |

Energies

Energy Value Units
SCF Done: -749.056513229 Eh
Zero-point correction 0.218480 Eh
Thermal correction to Energy 0.231558 Eh
Thermal correction to Enthalpy 0.232502 Eh
Thermal correction to Gibbs Free Energy 0.174348 Eh
Sum of electronic and zero-point Energies -748.838033 Eh
Sum of electronic and thermal Energies -748.824956 Eh
Sum of electronic and thermal Enthalpies -748.824011 Eh
Sum of electronic and thermal Free Energies -748.882165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5108 3.0890 1.2542 3.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9019 -66.5350 -62.1914 -10.3715 -4.8616 -1.1925

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