GENERAL INFO

Title: 000011002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6209
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: -713.176838279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -1.7625 0.0002 1.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9344 -68.0549 -66.6076 0.0012 0.0266 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -713.176838179 Eh
Zero-point correction 0.242591 Eh
Thermal correction to Energy 0.255850 Eh
Thermal correction to Enthalpy 0.256794 Eh
Thermal correction to Gibbs Free Energy 0.201029 Eh
Sum of electronic and zero-point Energies -712.934248 Eh
Sum of electronic and thermal Energies -712.920988 Eh
Sum of electronic and thermal Enthalpies -712.920044 Eh
Sum of electronic and thermal Free Energies -712.975809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -1.7625 0.0001 1.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9343 -67.8416 -66.6077 -0.0004 0.0110 0.0001

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