GENERAL INFO

Title: 000220179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133655
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: -1415.59251244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1907 2.4966 -0.6478 2.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6016 -126.5847 -116.0468 3.6395 4.8667 -5.0180

JOB |

Energies

Energy Value Units
SCF Done: -1415.59250554 Eh
Zero-point correction 0.291807 Eh
Thermal correction to Energy 0.309186 Eh
Thermal correction to Enthalpy 0.310130 Eh
Thermal correction to Gibbs Free Energy 0.241988 Eh
Sum of electronic and zero-point Energies -1415.300699 Eh
Sum of electronic and thermal Energies -1415.283319 Eh
Sum of electronic and thermal Enthalpies -1415.282375 Eh
Sum of electronic and thermal Free Energies -1415.350518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2689 -1.4674 2.0751 2.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8507 -113.9009 -128.3960 -3.7008 -4.9469 0.0585

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