GENERAL INFO

Title: 000276421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177577
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: -1374.61313993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1414 0.0302 -4.2595 4.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8678 -101.3203 -108.3188 2.2971 1.3100 2.3685

JOB |

Energies

Energy Value Units
SCF Done: -1374.61305784 Eh
Zero-point correction 0.261666 Eh
Thermal correction to Energy 0.278755 Eh
Thermal correction to Enthalpy 0.279699 Eh
Thermal correction to Gibbs Free Energy 0.215413 Eh
Sum of electronic and zero-point Energies -1374.351392 Eh
Sum of electronic and thermal Energies -1374.334303 Eh
Sum of electronic and thermal Enthalpies -1374.333359 Eh
Sum of electronic and thermal Free Energies -1374.397644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9462 1.1515 3.5675 4.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6337 -100.3381 -106.6895 4.9306 1.1069 -1.1639

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