GENERAL INFO

Title: 000229574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O4S
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: -1207.65122343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1125 2.4384 3.2222 4.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6406 -115.0835 -124.9275 -15.3969 -3.3493 -3.7752

JOB |

Energies

Energy Value Units
SCF Done: -1207.65111552 Eh
Zero-point correction 0.354017 Eh
Thermal correction to Energy 0.375765 Eh
Thermal correction to Enthalpy 0.376709 Eh
Thermal correction to Gibbs Free Energy 0.297446 Eh
Sum of electronic and zero-point Energies -1207.297098 Eh
Sum of electronic and thermal Energies -1207.275351 Eh
Sum of electronic and thermal Enthalpies -1207.274407 Eh
Sum of electronic and thermal Free Energies -1207.353669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1622 3.4821 -2.0220 4.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0975 -119.8837 -120.5221 14.2233 3.7082 6.1456

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