GENERAL INFO

Title: 000136095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -632.285078067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0002 2.3019 2.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4832 -47.4038 -54.8369 0.0018 -0.0002 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -632.285078077 Eh
Zero-point correction 0.147204 Eh
Thermal correction to Energy 0.153237 Eh
Thermal correction to Enthalpy 0.154181 Eh
Thermal correction to Gibbs Free Energy 0.117334 Eh
Sum of electronic and zero-point Energies -632.137874 Eh
Sum of electronic and thermal Energies -632.131841 Eh
Sum of electronic and thermal Enthalpies -632.130897 Eh
Sum of electronic and thermal Free Energies -632.167744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3019 0.0001 0.0000 2.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9001 -50.4832 -47.4038 -0.0002 0.0000 -0.0006

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