GENERAL INFO

Title: 000240611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O4S2
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: -1449.50636830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5726 1.4248 -0.2632 5.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5438 -105.7512 -116.5806 14.6947 4.7006 4.4537

JOB |

Energies

Energy Value Units
SCF Done: -1449.50617576 Eh
Zero-point correction 0.261403 Eh
Thermal correction to Energy 0.280942 Eh
Thermal correction to Enthalpy 0.281886 Eh
Thermal correction to Gibbs Free Energy 0.211378 Eh
Sum of electronic and zero-point Energies -1449.244773 Eh
Sum of electronic and thermal Energies -1449.225234 Eh
Sum of electronic and thermal Enthalpies -1449.224290 Eh
Sum of electronic and thermal Free Energies -1449.294798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6009 1.3317 -0.0908 5.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1671 -104.3229 -118.3125 13.8771 1.2693 0.9010

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