GENERAL INFO

Title: 000102815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 1 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: -826.391738061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0240 0.7973 -0.4279 0.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4339 -80.6568 -77.0640 0.3506 -2.8760 2.7567

JOB |

Energies

Energy Value Units
SCF Done: -826.391752364 Eh
Zero-point correction 0.251071 Eh
Thermal correction to Energy 0.266136 Eh
Thermal correction to Enthalpy 0.267080 Eh
Thermal correction to Gibbs Free Energy 0.207211 Eh
Sum of electronic and zero-point Energies -826.140681 Eh
Sum of electronic and thermal Energies -826.125617 Eh
Sum of electronic and thermal Enthalpies -826.124672 Eh
Sum of electronic and thermal Free Energies -826.184541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0281 0.8209 0.3809 0.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4874 -81.0098 -76.8172 -0.4735 -2.9616 -2.7041

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