GENERAL INFO

Title: 000268934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10OS
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: -973.841479435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8411 2.0842 -0.3289 2.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8428 -90.2656 -97.6938 -13.1976 1.2540 -0.5273

JOB |

Energies

Energy Value Units
SCF Done: -973.841466584 Eh
Zero-point correction 0.190727 Eh
Thermal correction to Energy 0.202441 Eh
Thermal correction to Enthalpy 0.203385 Eh
Thermal correction to Gibbs Free Energy 0.152541 Eh
Sum of electronic and zero-point Energies -973.650739 Eh
Sum of electronic and thermal Energies -973.639026 Eh
Sum of electronic and thermal Enthalpies -973.638082 Eh
Sum of electronic and thermal Free Energies -973.688926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6983 -2.1977 0.3578 2.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5997 -92.7259 -97.7598 12.7731 -1.0516 -0.0793

Report data Creative Commons License
This HTML file Creative Commons License