GENERAL INFO

Title: 000298230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O4S2
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: -1567.52668538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7331 -1.2905 -3.2051 5.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4833 -114.2377 -130.7986 5.7869 6.3983 -4.5899

JOB |

Energies

Energy Value Units
SCF Done: -1567.52664428 Eh
Zero-point correction 0.348474 Eh
Thermal correction to Energy 0.371760 Eh
Thermal correction to Enthalpy 0.372704 Eh
Thermal correction to Gibbs Free Energy 0.293155 Eh
Sum of electronic and zero-point Energies -1567.178171 Eh
Sum of electronic and thermal Energies -1567.154884 Eh
Sum of electronic and thermal Enthalpies -1567.153940 Eh
Sum of electronic and thermal Free Energies -1567.233490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8202 -0.3859 -3.3112 5.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3931 -114.0159 -131.0724 5.3666 6.6345 -2.3007

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