GENERAL INFO

Title: 000170239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102516
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: -789.235516667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0831 -0.7284 -1.6623 2.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9673 -73.7182 -79.3222 2.4904 4.4167 -3.9239

JOB |

Energies

Energy Value Units
SCF Done: -789.235608905 Eh
Zero-point correction 0.248390 Eh
Thermal correction to Energy 0.263291 Eh
Thermal correction to Enthalpy 0.264235 Eh
Thermal correction to Gibbs Free Energy 0.205729 Eh
Sum of electronic and zero-point Energies -788.987219 Eh
Sum of electronic and thermal Energies -788.972318 Eh
Sum of electronic and thermal Enthalpies -788.971374 Eh
Sum of electronic and thermal Free Energies -789.029880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1791 0.7118 1.6028 2.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0695 -73.4824 -78.6100 -1.9544 -4.2529 -3.4867

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