GENERAL INFO

Title: 000008917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -791.674254085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0096 0.3514 -0.8959 2.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7393 -80.1635 -77.5170 0.9508 -6.1004 1.9216

JOB |

Energies

Energy Value Units
SCF Done: -791.674247087 Eh
Zero-point correction 0.296632 Eh
Thermal correction to Energy 0.312367 Eh
Thermal correction to Enthalpy 0.313311 Eh
Thermal correction to Gibbs Free Energy 0.251600 Eh
Sum of electronic and zero-point Energies -791.377615 Eh
Sum of electronic and thermal Energies -791.361880 Eh
Sum of electronic and thermal Enthalpies -791.360936 Eh
Sum of electronic and thermal Free Energies -791.422647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0144 0.3122 0.8995 2.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5668 -80.0592 -77.5739 -0.3046 -5.6330 -1.8474

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