GENERAL INFO

Title: 000021228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -595.426479769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1871 1.3771 1.1351 1.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4121 -48.1874 -47.6216 0.9367 0.3106 -0.2100

JOB |

Energies

Energy Value Units
SCF Done: -595.426485143 Eh
Zero-point correction 0.158424 Eh
Thermal correction to Energy 0.167472 Eh
Thermal correction to Enthalpy 0.168416 Eh
Thermal correction to Gibbs Free Energy 0.124242 Eh
Sum of electronic and zero-point Energies -595.268061 Eh
Sum of electronic and thermal Energies -595.259013 Eh
Sum of electronic and thermal Enthalpies -595.258069 Eh
Sum of electronic and thermal Free Energies -595.302243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2354 1.4598 1.0165 1.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4691 -47.9965 -47.4221 1.1003 0.1024 0.0078

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