GENERAL INFO

Title: 000116593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89828
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: -1415.62084846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0570 4.0880 0.1462 4.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7704 -122.7051 -120.8883 -0.1671 7.8227 0.8820

JOB |

Energies

Energy Value Units
SCF Done: -1415.62076263 Eh
Zero-point correction 0.288273 Eh
Thermal correction to Energy 0.308235 Eh
Thermal correction to Enthalpy 0.309179 Eh
Thermal correction to Gibbs Free Energy 0.235927 Eh
Sum of electronic and zero-point Energies -1415.332489 Eh
Sum of electronic and thermal Energies -1415.312528 Eh
Sum of electronic and thermal Enthalpies -1415.311583 Eh
Sum of electronic and thermal Free Energies -1415.384836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2875 -4.0193 0.2068 4.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0556 -120.3608 -121.8040 -1.1093 -6.9789 1.2395

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