GENERAL INFO

Title: 000237665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18S2
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: -1187.28289493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3933 -96.7983 -89.2436 -15.3158 -3.2202 -0.7390

JOB |

Energies

Energy Value Units
SCF Done: -1187.28286881 Eh
Zero-point correction 0.260613 Eh
Thermal correction to Energy 0.273907 Eh
Thermal correction to Enthalpy 0.274852 Eh
Thermal correction to Gibbs Free Energy 0.218055 Eh
Sum of electronic and zero-point Energies -1187.022256 Eh
Sum of electronic and thermal Energies -1187.008961 Eh
Sum of electronic and thermal Enthalpies -1187.008017 Eh
Sum of electronic and thermal Free Energies -1187.064814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5977 -94.6569 -89.1775 -16.2543 -2.7757 -0.2295

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