GENERAL INFO

Title: 000103414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 3 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: -1334.18759948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6839 -5.8962 -0.2679 5.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1755 -101.5644 -96.5867 -3.4278 3.8521 -0.6670

JOB |

Energies

Energy Value Units
SCF Done: -1334.18760776 Eh
Zero-point correction 0.210420 Eh
Thermal correction to Energy 0.227463 Eh
Thermal correction to Enthalpy 0.228407 Eh
Thermal correction to Gibbs Free Energy 0.160742 Eh
Sum of electronic and zero-point Energies -1333.977188 Eh
Sum of electronic and thermal Energies -1333.960145 Eh
Sum of electronic and thermal Enthalpies -1333.959201 Eh
Sum of electronic and thermal Free Energies -1334.026866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9680 -5.8171 -0.7238 5.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1511 -98.2484 -96.5075 -3.1234 4.4196 -1.1985

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