GENERAL INFO

Title: 000223385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22S
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: -791.681146908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 0.0017 -1.7334 1.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3688 -80.9761 -80.4294 -0.5233 -0.0078 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -791.681055629 Eh
Zero-point correction 0.297309 Eh
Thermal correction to Energy 0.312324 Eh
Thermal correction to Enthalpy 0.313268 Eh
Thermal correction to Gibbs Free Energy 0.254916 Eh
Sum of electronic and zero-point Energies -791.383747 Eh
Sum of electronic and thermal Energies -791.368732 Eh
Sum of electronic and thermal Enthalpies -791.367788 Eh
Sum of electronic and thermal Free Energies -791.426139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0004 1.7337 1.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4005 -80.9434 -80.1674 -0.6699 0.0005 0.0000

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