GENERAL INFO

Title: 000147843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 3 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: -1393.93687338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0693 2.3771 2.3741 5.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4577 -126.4654 -160.0580 -3.3937 -12.7001 -5.7927

JOB |

Energies

Energy Value Units
SCF Done: -1393.93688256 Eh
Zero-point correction 0.302131 Eh
Thermal correction to Energy 0.322925 Eh
Thermal correction to Enthalpy 0.323869 Eh
Thermal correction to Gibbs Free Energy 0.254060 Eh
Sum of electronic and zero-point Energies -1393.634752 Eh
Sum of electronic and thermal Energies -1393.613958 Eh
Sum of electronic and thermal Enthalpies -1393.613014 Eh
Sum of electronic and thermal Free Energies -1393.682822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2291 2.2485 -2.2149 5.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8083 -126.3227 -158.7039 2.2939 -12.1923 5.7217

Report data Creative Commons License
This HTML file Creative Commons License