GENERAL INFO

Title: 000207343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20OS
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: -865.559730521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1089 3.8546 2.7346 5.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0110 -89.0704 -84.7497 -15.4763 -10.2904 -5.9596

JOB |

Energies

Energy Value Units
SCF Done: -865.559691342 Eh
Zero-point correction 0.280927 Eh
Thermal correction to Energy 0.295989 Eh
Thermal correction to Enthalpy 0.296933 Eh
Thermal correction to Gibbs Free Energy 0.237052 Eh
Sum of electronic and zero-point Energies -865.278764 Eh
Sum of electronic and thermal Energies -865.263702 Eh
Sum of electronic and thermal Enthalpies -865.262758 Eh
Sum of electronic and thermal Free Energies -865.322639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1742 4.0548 -2.3694 5.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5664 -89.0037 -83.5778 15.2405 -8.3405 5.0393

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