GENERAL INFO

Title: 000182643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 4 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: -974.317081086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5603 1.3304 -0.6240 5.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2413 -81.1701 -85.9202 -5.5817 3.3837 -2.5104

JOB |

Energies

Energy Value Units
SCF Done: -974.317098826 Eh
Zero-point correction 0.227618 Eh
Thermal correction to Energy 0.244192 Eh
Thermal correction to Enthalpy 0.245136 Eh
Thermal correction to Gibbs Free Energy 0.180992 Eh
Sum of electronic and zero-point Energies -974.089481 Eh
Sum of electronic and thermal Energies -974.072907 Eh
Sum of electronic and thermal Enthalpies -974.071962 Eh
Sum of electronic and thermal Free Energies -974.136107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5723 1.2997 -0.5803 5.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7008 -81.2220 -85.6777 -4.9106 2.7728 -2.7479

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