GENERAL INFO

Title: 000275013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2S
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: -1091.80838100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8075 0.4806 -0.3934 1.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3442 -103.3195 -108.5490 2.3452 2.4227 3.2826

JOB |

Energies

Energy Value Units
SCF Done: -1091.80848338 Eh
Zero-point correction 0.286469 Eh
Thermal correction to Energy 0.302837 Eh
Thermal correction to Enthalpy 0.303781 Eh
Thermal correction to Gibbs Free Energy 0.242880 Eh
Sum of electronic and zero-point Energies -1091.522015 Eh
Sum of electronic and thermal Energies -1091.505647 Eh
Sum of electronic and thermal Enthalpies -1091.504703 Eh
Sum of electronic and thermal Free Energies -1091.565603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7612 -0.6812 -0.2955 1.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8731 -105.3359 -106.1642 1.0363 -3.5000 -3.8625

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