GENERAL INFO

Title: 000093254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 4 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: -1563.96816373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.6031 0.0016 0.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7908 -83.2341 -128.5657 -0.0048 -6.7583 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1563.96813545 Eh
Zero-point correction 0.282841 Eh
Thermal correction to Energy 0.304074 Eh
Thermal correction to Enthalpy 0.305018 Eh
Thermal correction to Gibbs Free Energy 0.229205 Eh
Sum of electronic and zero-point Energies -1563.685294 Eh
Sum of electronic and thermal Energies -1563.664062 Eh
Sum of electronic and thermal Enthalpies -1563.663117 Eh
Sum of electronic and thermal Free Energies -1563.738930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6031 0.0018 0.0013 0.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0826 -122.5566 -125.8003 0.0013 0.0026 -7.8935

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