GENERAL INFO

Title: 000110638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 2 S 1
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: -1089.43887497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6370 1.0954 2.1375 2.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7864 -97.2853 -112.9223 -6.6978 -7.9335 -3.8924

JOB |

Energies

Energy Value Units
SCF Done: -1089.43885807 Eh
Zero-point correction 0.242864 Eh
Thermal correction to Energy 0.258857 Eh
Thermal correction to Enthalpy 0.259801 Eh
Thermal correction to Gibbs Free Energy 0.197348 Eh
Sum of electronic and zero-point Energies -1089.195994 Eh
Sum of electronic and thermal Energies -1089.180001 Eh
Sum of electronic and thermal Enthalpies -1089.179057 Eh
Sum of electronic and thermal Free Energies -1089.241510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8288 -0.8496 2.1834 2.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0592 -96.1631 -112.0249 -5.6319 8.7687 1.5127

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