GENERAL INFO

Title: 000007872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5763
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: -713.178156441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0338 0.4392 1.5714 1.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3985 -67.3792 -68.6538 -0.1574 0.2170 -0.4980

JOB |

Energies

Energy Value Units
SCF Done: -713.178108263 Eh
Zero-point correction 0.239958 Eh
Thermal correction to Energy 0.253065 Eh
Thermal correction to Enthalpy 0.254010 Eh
Thermal correction to Gibbs Free Energy 0.202560 Eh
Sum of electronic and zero-point Energies -712.938151 Eh
Sum of electronic and thermal Energies -712.925043 Eh
Sum of electronic and thermal Enthalpies -712.924099 Eh
Sum of electronic and thermal Free Energies -712.975548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 1.6328 -0.0043 1.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4019 -68.7299 -67.2071 -0.0086 0.2811 -0.0083

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