GENERAL INFO

Title: 000015290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12558
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: -633.480594414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0890 0.0038 -0.8191 2.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4996 -52.7388 -49.6612 0.0075 -2.7437 0.0112

JOB |

Energies

Energy Value Units
SCF Done: -633.480475963 Eh
Zero-point correction 0.166032 Eh
Thermal correction to Energy 0.173511 Eh
Thermal correction to Enthalpy 0.174455 Eh
Thermal correction to Gibbs Free Energy 0.134532 Eh
Sum of electronic and zero-point Energies -633.314444 Eh
Sum of electronic and thermal Energies -633.306965 Eh
Sum of electronic and thermal Enthalpies -633.306021 Eh
Sum of electronic and thermal Free Energies -633.345944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1949 -0.0011 0.4650 2.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8860 -52.7399 -48.9230 -0.0002 0.8208 0.0031

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