GENERAL INFO

Title: 000100927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -822.999940300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7931 -1.7042 -0.7759 2.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2858 -73.5344 -68.4917 -2.5195 -6.4419 -1.5368

JOB |

Energies

Energy Value Units
SCF Done: -822.999936573 Eh
Zero-point correction 0.201533 Eh
Thermal correction to Energy 0.213877 Eh
Thermal correction to Enthalpy 0.214821 Eh
Thermal correction to Gibbs Free Energy 0.160888 Eh
Sum of electronic and zero-point Energies -822.798403 Eh
Sum of electronic and thermal Energies -822.786060 Eh
Sum of electronic and thermal Enthalpies -822.785116 Eh
Sum of electronic and thermal Free Energies -822.839048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8384 1.6913 0.6934 2.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2569 -73.5897 -68.1594 2.4851 6.1665 -1.1291

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