GENERAL INFO

Title: 000078493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -633.478083761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0953 1.6334 1.2731 2.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0830 -56.0705 -52.4419 1.3085 -0.1046 -1.8738

JOB |

Energies

Energy Value Units
SCF Done: -633.478094994 Eh
Zero-point correction 0.168460 Eh
Thermal correction to Energy 0.175911 Eh
Thermal correction to Enthalpy 0.176855 Eh
Thermal correction to Gibbs Free Energy 0.136963 Eh
Sum of electronic and zero-point Energies -633.309635 Eh
Sum of electronic and thermal Energies -633.302184 Eh
Sum of electronic and thermal Enthalpies -633.301240 Eh
Sum of electronic and thermal Free Energies -633.341132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5920 0.6612 1.1502 2.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1290 -48.5624 -52.0907 2.2375 1.0513 -0.7236

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