GENERAL INFO

Title: 000173312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -862.278742721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0509 0.8065 0.4565 0.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3588 -75.7379 -77.8540 -1.6542 -0.4692 5.0992

JOB |

Energies

Energy Value Units
SCF Done: -862.278549852 Eh
Zero-point correction 0.228270 Eh
Thermal correction to Energy 0.242796 Eh
Thermal correction to Enthalpy 0.243741 Eh
Thermal correction to Gibbs Free Energy 0.183999 Eh
Sum of electronic and zero-point Energies -862.050279 Eh
Sum of electronic and thermal Energies -862.035754 Eh
Sum of electronic and thermal Enthalpies -862.034809 Eh
Sum of electronic and thermal Free Energies -862.094551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0881 -0.8616 -0.3350 0.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0523 -74.1152 -79.2653 1.8074 -0.6487 4.4057

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