GENERAL INFO

Title: 000242760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145792
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: -1014.26093315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1208 -0.0794 -4.3100 4.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6010 -96.8682 -107.8494 -0.1632 -5.2176 -0.0989

JOB |

Energies

Energy Value Units
SCF Done: -1014.26089589 Eh
Zero-point correction 0.234803 Eh
Thermal correction to Energy 0.249491 Eh
Thermal correction to Enthalpy 0.250436 Eh
Thermal correction to Gibbs Free Energy 0.192547 Eh
Sum of electronic and zero-point Energies -1014.026093 Eh
Sum of electronic and thermal Energies -1014.011404 Eh
Sum of electronic and thermal Enthalpies -1014.010460 Eh
Sum of electronic and thermal Free Energies -1014.068349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3245 -0.2252 4.2941 4.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9986 -96.8861 -106.9808 0.3124 -5.2284 0.4300

Report data Creative Commons License
This HTML file Creative Commons License