GENERAL INFO

Title: 000126212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 1 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: -1205.74185199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6728 -2.1666 -0.3947 2.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6300 -118.3338 -135.0268 -8.6067 1.2323 -0.2729

JOB |

Energies

Energy Value Units
SCF Done: -1205.74183197 Eh
Zero-point correction 0.293930 Eh
Thermal correction to Energy 0.310284 Eh
Thermal correction to Enthalpy 0.311228 Eh
Thermal correction to Gibbs Free Energy 0.250026 Eh
Sum of electronic and zero-point Energies -1205.447902 Eh
Sum of electronic and thermal Energies -1205.431548 Eh
Sum of electronic and thermal Enthalpies -1205.430604 Eh
Sum of electronic and thermal Free Energies -1205.491806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5899 2.1922 -0.3862 2.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7653 -117.4430 -135.0251 -7.4677 -1.4204 0.3770

Report data Creative Commons License
This HTML file Creative Commons License