GENERAL INFO

Title: 000140499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -800.552246659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7963 1.1586 0.4041 3.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9125 -66.0397 -74.9854 5.9343 0.6419 0.2678

JOB |

Energies

Energy Value Units
SCF Done: -800.552230481 Eh
Zero-point correction 0.153535 Eh
Thermal correction to Energy 0.163996 Eh
Thermal correction to Enthalpy 0.164940 Eh
Thermal correction to Gibbs Free Energy 0.115860 Eh
Sum of electronic and zero-point Energies -800.398695 Eh
Sum of electronic and thermal Energies -800.388235 Eh
Sum of electronic and thermal Enthalpies -800.387291 Eh
Sum of electronic and thermal Free Energies -800.436371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9186 0.7455 0.0631 3.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4705 -64.7571 -74.9642 3.7367 -0.1663 -0.0915

Report data Creative Commons License
This HTML file Creative Commons License