GENERAL INFO

Title: 000293609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O2S2
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: -1256.67825620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5766 -0.7180 -0.6758 6.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0213 -86.2919 -87.1630 0.5855 0.2664 -4.4530

JOB |

Energies

Energy Value Units
SCF Done: -1256.67817315 Eh
Zero-point correction 0.166207 Eh
Thermal correction to Energy 0.177837 Eh
Thermal correction to Enthalpy 0.178781 Eh
Thermal correction to Gibbs Free Energy 0.127160 Eh
Sum of electronic and zero-point Energies -1256.511966 Eh
Sum of electronic and thermal Energies -1256.500336 Eh
Sum of electronic and thermal Enthalpies -1256.499392 Eh
Sum of electronic and thermal Free Energies -1256.551013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5534 -1.1268 -0.0087 6.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5895 -91.2698 -82.2515 -0.8444 -0.1201 0.0513

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