GENERAL INFO

Title: 000244707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14OS
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: -1204.54345265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2807 1.6909 -0.1231 1.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1874 -120.2538 -128.9209 0.3943 -1.6642 2.5633

JOB |

Energies

Energy Value Units
SCF Done: -1204.54349246 Eh
Zero-point correction 0.268430 Eh
Thermal correction to Energy 0.285319 Eh
Thermal correction to Enthalpy 0.286263 Eh
Thermal correction to Gibbs Free Energy 0.223557 Eh
Sum of electronic and zero-point Energies -1204.275062 Eh
Sum of electronic and thermal Energies -1204.258173 Eh
Sum of electronic and thermal Enthalpies -1204.257229 Eh
Sum of electronic and thermal Free Energies -1204.319936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2329 1.6970 0.1411 1.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0714 -121.2011 -128.1791 0.3133 0.5901 3.8455

Report data Creative Commons License
This HTML file Creative Commons License