GENERAL INFO

Title: 000262753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14OS
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: -1014.24698008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2787 2.0254 0.0760 2.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0924 -100.2829 -99.4368 6.6379 -7.7674 0.1597

JOB |

Energies

Energy Value Units
SCF Done: -1014.24699438 Eh
Zero-point correction 0.238338 Eh
Thermal correction to Energy 0.253365 Eh
Thermal correction to Enthalpy 0.254309 Eh
Thermal correction to Gibbs Free Energy 0.193221 Eh
Sum of electronic and zero-point Energies -1014.008656 Eh
Sum of electronic and thermal Energies -1013.993630 Eh
Sum of electronic and thermal Enthalpies -1013.992685 Eh
Sum of electronic and thermal Free Energies -1014.053774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3244 -0.9120 -1.7763 2.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0528 -99.2804 -100.4594 -4.5444 9.0407 -0.3346

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