GENERAL INFO

Title: 000015247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12592
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: -633.489870645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2902 0.0000 2.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4464 -54.9755 -51.8580 -0.0001 -1.4253 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -633.489872827 Eh
Zero-point correction 0.166535 Eh
Thermal correction to Energy 0.174751 Eh
Thermal correction to Enthalpy 0.175695 Eh
Thermal correction to Gibbs Free Energy 0.133952 Eh
Sum of electronic and zero-point Energies -633.323338 Eh
Sum of electronic and thermal Energies -633.315122 Eh
Sum of electronic and thermal Enthalpies -633.314178 Eh
Sum of electronic and thermal Free Energies -633.355920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2901 0.0000 2.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4743 -54.2000 -51.8301 0.0000 -1.4580 0.0000

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