GENERAL INFO

Title: 000140178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73899
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: -633.469360498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 -0.0404 -2.7604 2.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8941 -51.4876 -56.5581 -0.0404 -0.0091 -0.0611

JOB |

Energies

Energy Value Units
SCF Done: -633.469362518 Eh
Zero-point correction 0.163550 Eh
Thermal correction to Energy 0.173016 Eh
Thermal correction to Enthalpy 0.173960 Eh
Thermal correction to Gibbs Free Energy 0.130301 Eh
Sum of electronic and zero-point Energies -633.305812 Eh
Sum of electronic and thermal Energies -633.296346 Eh
Sum of electronic and thermal Enthalpies -633.295402 Eh
Sum of electronic and thermal Free Energies -633.339061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0171 -2.7606 2.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8935 -51.4876 -55.4400 -0.0009 0.0020 0.0236

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