GENERAL INFO

Title: 000044824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28529
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: -713.175597915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5545 1.7207 0.0237 1.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2823 -67.9585 -66.7322 -7.9190 -0.1160 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -713.175602981 Eh
Zero-point correction 0.242522 Eh
Thermal correction to Energy 0.255763 Eh
Thermal correction to Enthalpy 0.256707 Eh
Thermal correction to Gibbs Free Energy 0.201238 Eh
Sum of electronic and zero-point Energies -712.933081 Eh
Sum of electronic and thermal Energies -712.919840 Eh
Sum of electronic and thermal Enthalpies -712.918896 Eh
Sum of electronic and thermal Free Energies -712.974365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5804 1.7123 0.0033 1.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0614 -67.5960 -66.7324 -7.2413 -0.0151 0.0039

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