GENERAL INFO

Title: 000272353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12OS
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: -974.934215505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0206 -4.6768 1.3095 4.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2979 -105.2579 -86.5305 -3.2744 0.7356 -0.6801

JOB |

Energies

Energy Value Units
SCF Done: -974.934200196 Eh
Zero-point correction 0.208263 Eh
Thermal correction to Energy 0.221440 Eh
Thermal correction to Enthalpy 0.222384 Eh
Thermal correction to Gibbs Free Energy 0.166960 Eh
Sum of electronic and zero-point Energies -974.725938 Eh
Sum of electronic and thermal Energies -974.712760 Eh
Sum of electronic and thermal Enthalpies -974.711816 Eh
Sum of electronic and thermal Free Energies -974.767240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1277 -4.8183 -0.3815 4.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4546 -103.0820 -87.5129 3.7755 -0.0479 4.1533

Report data Creative Commons License
This HTML file Creative Commons License