GENERAL INFO

Title: 000016645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -709.756996626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0927 -4.4911 0.5492 4.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4213 -65.9964 -58.2881 -0.2692 0.1530 0.9320

JOB |

Energies

Energy Value Units
SCF Done: -709.757017776 Eh
Zero-point correction 0.187921 Eh
Thermal correction to Energy 0.199659 Eh
Thermal correction to Enthalpy 0.200603 Eh
Thermal correction to Gibbs Free Energy 0.150713 Eh
Sum of electronic and zero-point Energies -709.569097 Eh
Sum of electronic and thermal Energies -709.557359 Eh
Sum of electronic and thermal Enthalpies -709.556415 Eh
Sum of electronic and thermal Free Energies -709.606305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3431 4.2457 1.5288 4.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4587 -65.4912 -58.9369 -0.6379 0.1338 -2.3957

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