GENERAL INFO

Title: 000057545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 2 S 3
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: -1618.97236143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3807 -2.6003 -2.8299 4.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3890 -103.1201 -96.8202 -15.1252 5.8684 -5.3363

JOB |

Energies

Energy Value Units
SCF Done: -1618.97235666 Eh
Zero-point correction 0.197836 Eh
Thermal correction to Energy 0.214303 Eh
Thermal correction to Enthalpy 0.215247 Eh
Thermal correction to Gibbs Free Energy 0.149007 Eh
Sum of electronic and zero-point Energies -1618.774520 Eh
Sum of electronic and thermal Energies -1618.758054 Eh
Sum of electronic and thermal Enthalpies -1618.757109 Eh
Sum of electronic and thermal Free Energies -1618.823350 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4979 2.9554 -2.3871 4.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5548 -103.4533 -94.1906 -15.6573 -7.9913 4.1069

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