GENERAL INFO

Title: 000220235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133617
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: -1415.60162188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1165 -113.2356 -131.2631 3.7411 11.3298 -4.9777

JOB |

Energies

Energy Value Units
SCF Done: -1415.60158350 Eh
Zero-point correction 0.289234 Eh
Thermal correction to Energy 0.308107 Eh
Thermal correction to Enthalpy 0.309051 Eh
Thermal correction to Gibbs Free Energy 0.232964 Eh
Sum of electronic and zero-point Energies -1415.312350 Eh
Sum of electronic and thermal Energies -1415.293476 Eh
Sum of electronic and thermal Enthalpies -1415.292532 Eh
Sum of electronic and thermal Free Energies -1415.368619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 -0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1476 -112.2375 -132.2298 1.4373 -11.9219 2.3179

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