GENERAL INFO

Title: 000239547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26OS
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: -1211.69566475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8925 0.9044 1.0605 1.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7307 -130.7135 -134.9506 -1.4588 -1.0215 2.7638

JOB |

Energies

Energy Value Units
SCF Done: -1211.69559819 Eh
Zero-point correction 0.394373 Eh
Thermal correction to Energy 0.419077 Eh
Thermal correction to Enthalpy 0.420021 Eh
Thermal correction to Gibbs Free Energy 0.336500 Eh
Sum of electronic and zero-point Energies -1211.301225 Eh
Sum of electronic and thermal Energies -1211.276521 Eh
Sum of electronic and thermal Enthalpies -1211.275577 Eh
Sum of electronic and thermal Free Energies -1211.359098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9365 1.2114 -0.6294 1.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0657 -129.1412 -136.3082 2.3517 -0.6195 -0.4907

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