GENERAL INFO

Title: 000255990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22OS
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: -1133.20759575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3354 -4.7013 0.6127 4.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7942 -131.8347 -117.8126 2.8156 -6.0971 1.2329

JOB |

Energies

Energy Value Units
SCF Done: -1133.20754502 Eh
Zero-point correction 0.342883 Eh
Thermal correction to Energy 0.360793 Eh
Thermal correction to Enthalpy 0.361737 Eh
Thermal correction to Gibbs Free Energy 0.297001 Eh
Sum of electronic and zero-point Energies -1132.864662 Eh
Sum of electronic and thermal Energies -1132.846752 Eh
Sum of electronic and thermal Enthalpies -1132.845808 Eh
Sum of electronic and thermal Free Energies -1132.910544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2612 4.7555 0.2418 4.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2140 -131.9323 -118.1126 2.7822 5.4678 -0.3414

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