GENERAL INFO

Title: 000018145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -713.173391242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9544 -1.6768 -0.5398 2.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1346 -69.2082 -66.7405 7.6201 2.9527 -0.0201

JOB |

Energies

Energy Value Units
SCF Done: -713.173361214 Eh
Zero-point correction 0.240252 Eh
Thermal correction to Energy 0.253263 Eh
Thermal correction to Enthalpy 0.254208 Eh
Thermal correction to Gibbs Free Energy 0.199606 Eh
Sum of electronic and zero-point Energies -712.933109 Eh
Sum of electronic and thermal Energies -712.920098 Eh
Sum of electronic and thermal Enthalpies -712.919154 Eh
Sum of electronic and thermal Free Energies -712.973755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0165 1.6300 0.5692 2.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8667 -68.3917 -66.7781 -6.7776 -2.8615 0.0543

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