GENERAL INFO

Title: 000081843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -1166.46942535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0110 -1.6424 -1.1083 1.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2389 -107.5249 -121.6305 -3.5920 -3.0351 -3.7954

JOB |

Energies

Energy Value Units
SCF Done: -1166.46937955 Eh
Zero-point correction 0.261357 Eh
Thermal correction to Energy 0.278286 Eh
Thermal correction to Enthalpy 0.279230 Eh
Thermal correction to Gibbs Free Energy 0.212736 Eh
Sum of electronic and zero-point Energies -1166.208023 Eh
Sum of electronic and thermal Energies -1166.191093 Eh
Sum of electronic and thermal Enthalpies -1166.190149 Eh
Sum of electronic and thermal Free Energies -1166.256643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3373 -1.6638 1.0216 1.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2078 -106.9382 -120.9149 0.4280 -3.2814 3.6839

Report data Creative Commons License
This HTML file Creative Commons License