GENERAL INFO

Title: 000025954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1013.08266504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1608 -1.3876 0.0325 1.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9105 -101.1656 -95.2680 0.9299 -4.6464 2.4578

JOB |

Energies

Energy Value Units
SCF Done: -1013.08263373 Eh
Zero-point correction 0.216710 Eh
Thermal correction to Energy 0.230813 Eh
Thermal correction to Enthalpy 0.231757 Eh
Thermal correction to Gibbs Free Energy 0.172298 Eh
Sum of electronic and zero-point Energies -1012.865924 Eh
Sum of electronic and thermal Energies -1012.851821 Eh
Sum of electronic and thermal Enthalpies -1012.850877 Eh
Sum of electronic and thermal Free Energies -1012.910336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2032 -0.5924 -1.2150 1.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2885 -94.8557 -102.1380 3.4219 -1.7698 -0.4480

Report data Creative Commons License
This HTML file Creative Commons License