GENERAL INFO

Title: 000264384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14OS
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: -1166.47464472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3133 0.0256 -3.9705 3.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9229 -115.1602 -122.2342 9.0456 0.9776 -6.2833

JOB |

Energies

Energy Value Units
SCF Done: -1166.47466817 Eh
Zero-point correction 0.261839 Eh
Thermal correction to Energy 0.278606 Eh
Thermal correction to Enthalpy 0.279551 Eh
Thermal correction to Gibbs Free Energy 0.215015 Eh
Sum of electronic and zero-point Energies -1166.212829 Eh
Sum of electronic and thermal Energies -1166.196062 Eh
Sum of electronic and thermal Enthalpies -1166.195118 Eh
Sum of electronic and thermal Free Energies -1166.259654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4178 -0.9319 3.8497 3.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5440 -116.1330 -124.2692 7.1161 4.0721 -3.5225

Report data Creative Commons License
This HTML file Creative Commons License