GENERAL INFO

Title: 000262737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O3S2
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: -1374.65827552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9111 -1.1111 1.7258 2.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8429 -104.6696 -98.2974 8.7380 -2.2741 -3.1962

JOB |

Energies

Energy Value Units
SCF Done: -1374.65824903 Eh
Zero-point correction 0.261745 Eh
Thermal correction to Energy 0.280524 Eh
Thermal correction to Enthalpy 0.281468 Eh
Thermal correction to Gibbs Free Energy 0.209220 Eh
Sum of electronic and zero-point Energies -1374.396504 Eh
Sum of electronic and thermal Energies -1374.377725 Eh
Sum of electronic and thermal Enthalpies -1374.376781 Eh
Sum of electronic and thermal Free Energies -1374.449029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8623 0.1563 2.0674 2.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9371 -106.6214 -96.1212 5.0484 6.0920 -0.6015

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