GENERAL INFO

Title: 000111883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 3 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: -859.944669375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4292 -3.4664 0.0719 3.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3640 -70.9788 -75.7831 -14.6502 0.2510 -0.0599

JOB |

Energies

Energy Value Units
SCF Done: -859.944669088 Eh
Zero-point correction 0.196580 Eh
Thermal correction to Energy 0.210569 Eh
Thermal correction to Enthalpy 0.211513 Eh
Thermal correction to Gibbs Free Energy 0.153700 Eh
Sum of electronic and zero-point Energies -859.748089 Eh
Sum of electronic and thermal Energies -859.734100 Eh
Sum of electronic and thermal Enthalpies -859.733156 Eh
Sum of electronic and thermal Free Energies -859.790970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4216 3.4701 -0.0330 3.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6032 -70.9312 -75.7832 13.7621 -0.1104 -0.0486

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