GENERAL INFO

Title: 000077420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 S 2
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: -1415.62146714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2189 -3.2412 -0.6141 3.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6477 -120.1677 -120.2968 -1.3076 7.7264 -0.8819

JOB |

Energies

Energy Value Units
SCF Done: -1415.62150121 Eh
Zero-point correction 0.288237 Eh
Thermal correction to Energy 0.307441 Eh
Thermal correction to Enthalpy 0.308385 Eh
Thermal correction to Gibbs Free Energy 0.237732 Eh
Sum of electronic and zero-point Energies -1415.333264 Eh
Sum of electronic and thermal Energies -1415.314060 Eh
Sum of electronic and thermal Enthalpies -1415.313116 Eh
Sum of electronic and thermal Free Energies -1415.383769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0744 3.2027 0.8197 3.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9884 -118.3549 -121.0247 2.2432 -6.9170 -0.4673

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