GENERAL INFO

Title: 000061982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -864.432613241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1925 1.0075 -1.8300 3.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2645 -91.3190 -78.4330 -4.7002 -0.5526 2.0234

JOB |

Energies

Energy Value Units
SCF Done: -864.432503011 Eh
Zero-point correction 0.256826 Eh
Thermal correction to Energy 0.270731 Eh
Thermal correction to Enthalpy 0.271676 Eh
Thermal correction to Gibbs Free Energy 0.217509 Eh
Sum of electronic and zero-point Energies -864.175677 Eh
Sum of electronic and thermal Energies -864.161772 Eh
Sum of electronic and thermal Enthalpies -864.160827 Eh
Sum of electronic and thermal Free Energies -864.214994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9707 -1.5171 -1.7279 3.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4919 -90.7160 -78.0728 -5.6279 0.8351 -0.3427

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