GENERAL INFO

Title: 000271689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18OS
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: -1016.66605976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3356 -1.8156 1.0118 2.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9454 -105.5369 -103.2597 3.9528 -2.5420 1.1056

JOB |

Energies

Energy Value Units
SCF Done: -1016.66597710 Eh
Zero-point correction 0.282496 Eh
Thermal correction to Energy 0.298232 Eh
Thermal correction to Enthalpy 0.299177 Eh
Thermal correction to Gibbs Free Energy 0.238467 Eh
Sum of electronic and zero-point Energies -1016.383481 Eh
Sum of electronic and thermal Energies -1016.367745 Eh
Sum of electronic and thermal Enthalpies -1016.366800 Eh
Sum of electronic and thermal Free Energies -1016.427510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5172 -1.7425 0.8725 2.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1790 -106.5597 -103.9210 2.6571 -0.6710 2.0185

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