GENERAL INFO

Title: 000026577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -861.061633382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2436 0.4368 1.7037 2.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3123 -73.6142 -75.2662 10.1804 -0.8599 -2.5042

JOB |

Energies

Energy Value Units
SCF Done: -861.061638487 Eh
Zero-point correction 0.204830 Eh
Thermal correction to Energy 0.218974 Eh
Thermal correction to Enthalpy 0.219918 Eh
Thermal correction to Gibbs Free Energy 0.160721 Eh
Sum of electronic and zero-point Energies -860.856808 Eh
Sum of electronic and thermal Energies -860.842664 Eh
Sum of electronic and thermal Enthalpies -860.841720 Eh
Sum of electronic and thermal Free Energies -860.900917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2458 0.3957 1.7111 2.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8964 -73.4964 -75.4081 10.5421 -0.0554 -2.6097

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