GENERAL INFO

Title: 000117921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -838.959345951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9959 0.1208 0.0940 5.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0779 -57.1353 -80.1853 -2.3619 -0.4043 -0.9835

JOB |

Energies

Energy Value Units
SCF Done: -838.959343520 Eh
Zero-point correction 0.174193 Eh
Thermal correction to Energy 0.184912 Eh
Thermal correction to Enthalpy 0.185856 Eh
Thermal correction to Gibbs Free Energy 0.135100 Eh
Sum of electronic and zero-point Energies -838.785150 Eh
Sum of electronic and thermal Energies -838.774432 Eh
Sum of electronic and thermal Enthalpies -838.773488 Eh
Sum of electronic and thermal Free Energies -838.824243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3537 0.2313 0.0306 7.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.5470 -56.8350 -80.2352 -3.3240 0.2892 0.0378

Report data Creative Commons License
This HTML file Creative Commons License