GENERAL INFO

Title: 000240706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20S
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: -904.643911461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4191 1.1268 0.5780 1.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1454 -93.0363 -97.2911 3.0784 -1.2011 -2.2509

JOB |

Energies

Energy Value Units
SCF Done: -904.643860218 Eh
Zero-point correction 0.290571 Eh
Thermal correction to Energy 0.307151 Eh
Thermal correction to Enthalpy 0.308096 Eh
Thermal correction to Gibbs Free Energy 0.247628 Eh
Sum of electronic and zero-point Energies -904.353289 Eh
Sum of electronic and thermal Energies -904.336709 Eh
Sum of electronic and thermal Enthalpies -904.335765 Eh
Sum of electronic and thermal Free Energies -904.396232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3754 1.0684 0.7048 1.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0919 -92.2241 -97.6134 2.9146 -1.2733 -1.6375

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