GENERAL INFO

Title: 000242874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O2S2
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: -1299.50852787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5197 -2.8870 0.3012 3.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7796 -97.2493 -96.2599 -3.4164 7.3383 -0.4297

JOB |

Energies

Energy Value Units
SCF Done: -1299.50848356 Eh
Zero-point correction 0.257300 Eh
Thermal correction to Energy 0.275419 Eh
Thermal correction to Enthalpy 0.276364 Eh
Thermal correction to Gibbs Free Energy 0.206298 Eh
Sum of electronic and zero-point Energies -1299.251184 Eh
Sum of electronic and thermal Energies -1299.233064 Eh
Sum of electronic and thermal Enthalpies -1299.232120 Eh
Sum of electronic and thermal Free Energies -1299.302185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9950 2.0771 -1.2227 3.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6380 -95.6290 -96.7761 -1.5194 -8.1096 -2.0214

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