GENERAL INFO

Title: 000284873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18S2
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: -1415.60748960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6763 -2.5317 0.0615 2.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1005 -116.1430 -124.5743 -0.0887 12.2887 -0.1918

JOB |

Energies

Energy Value Units
SCF Done: -1415.60745817 Eh
Zero-point correction 0.289931 Eh
Thermal correction to Energy 0.308112 Eh
Thermal correction to Enthalpy 0.309056 Eh
Thermal correction to Gibbs Free Energy 0.240531 Eh
Sum of electronic and zero-point Energies -1415.317527 Eh
Sum of electronic and thermal Energies -1415.299346 Eh
Sum of electronic and thermal Enthalpies -1415.298402 Eh
Sum of electronic and thermal Free Energies -1415.366927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5971 2.5515 -0.0447 2.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2213 -114.8062 -126.3906 0.1863 -11.5912 0.1906

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