GENERAL INFO

Title: 000240704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14S
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: -786.891027212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6976 0.4997 0.2567 0.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4060 -70.7363 -79.6864 3.9966 -0.9545 1.0830

JOB |

Energies

Energy Value Units
SCF Done: -786.891017340 Eh
Zero-point correction 0.207974 Eh
Thermal correction to Energy 0.220106 Eh
Thermal correction to Enthalpy 0.221050 Eh
Thermal correction to Gibbs Free Energy 0.169158 Eh
Sum of electronic and zero-point Energies -786.683044 Eh
Sum of electronic and thermal Energies -786.670911 Eh
Sum of electronic and thermal Enthalpies -786.669967 Eh
Sum of electronic and thermal Free Energies -786.721859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5586 -0.6988 -0.0416 0.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0665 -72.0986 -79.2473 -2.0499 2.6436 -1.7674

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