GENERAL INFO

Title: 000108342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -789.254325414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8438 1.8280 0.5226 2.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3941 -81.0184 -76.5218 -2.7142 0.7248 -2.0630

JOB |

Energies

Energy Value Units
SCF Done: -789.254358249 Eh
Zero-point correction 0.253796 Eh
Thermal correction to Energy 0.265925 Eh
Thermal correction to Enthalpy 0.266869 Eh
Thermal correction to Gibbs Free Energy 0.217467 Eh
Sum of electronic and zero-point Energies -789.000562 Eh
Sum of electronic and thermal Energies -788.988433 Eh
Sum of electronic and thermal Enthalpies -788.987489 Eh
Sum of electronic and thermal Free Energies -789.036891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7946 -1.8629 -0.4743 2.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1088 -80.3228 -76.5434 2.3586 -0.7809 -1.7277

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