GENERAL INFO

Title: 000253477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22OS
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: -866.811116994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0626 0.1019 0.0066 0.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9969 -88.8269 -84.7222 12.3351 0.7155 -0.2345

JOB |

Energies

Energy Value Units
SCF Done: -866.811115590 Eh
Zero-point correction 0.302670 Eh
Thermal correction to Energy 0.319918 Eh
Thermal correction to Enthalpy 0.320862 Eh
Thermal correction to Gibbs Free Energy 0.254165 Eh
Sum of electronic and zero-point Energies -866.508446 Eh
Sum of electronic and thermal Energies -866.491198 Eh
Sum of electronic and thermal Enthalpies -866.490254 Eh
Sum of electronic and thermal Free Energies -866.556950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0630 -0.1019 -0.0013 0.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9146 -88.9435 -84.7087 -12.2874 -0.0814 0.0019

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