GENERAL INFO

Title: 000090460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 2 S 1
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: -783.781563551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2639 -2.7100 1.2538 3.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4530 -68.4300 -63.7036 -3.8336 1.4073 2.4952

JOB |

Energies

Energy Value Units
SCF Done: -783.781555935 Eh
Zero-point correction 0.170759 Eh
Thermal correction to Energy 0.182740 Eh
Thermal correction to Enthalpy 0.183684 Eh
Thermal correction to Gibbs Free Energy 0.129480 Eh
Sum of electronic and zero-point Energies -783.610797 Eh
Sum of electronic and thermal Energies -783.598816 Eh
Sum of electronic and thermal Enthalpies -783.597872 Eh
Sum of electronic and thermal Free Energies -783.652076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2796 2.9785 -0.0808 3.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6579 -69.0793 -62.6277 4.2747 0.0823 -0.1380

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