GENERAL INFO

Title: 000289623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O2S
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: -1090.57027708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5526 -3.1542 1.0731 3.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5611 -110.2253 -108.9106 2.4394 -3.9152 -0.2386

JOB |

Energies

Energy Value Units
SCF Done: -1090.57027171 Eh
Zero-point correction 0.265562 Eh
Thermal correction to Energy 0.281397 Eh
Thermal correction to Enthalpy 0.282341 Eh
Thermal correction to Gibbs Free Energy 0.220213 Eh
Sum of electronic and zero-point Energies -1090.304710 Eh
Sum of electronic and thermal Energies -1090.288875 Eh
Sum of electronic and thermal Enthalpies -1090.287931 Eh
Sum of electronic and thermal Free Energies -1090.350059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4567 3.2058 -0.9598 3.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1483 -110.4780 -108.6712 -2.7906 4.8278 -0.0521

Report data Creative Commons License
This HTML file Creative Commons License