GENERAL INFO

Title: 000287369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO2S
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: -912.697187778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4302 -0.0005 2.3341 6.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2342 -73.9671 -79.7182 -0.0003 -2.9598 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -912.697180543 Eh
Zero-point correction 0.156025 Eh
Thermal correction to Energy 0.168046 Eh
Thermal correction to Enthalpy 0.168990 Eh
Thermal correction to Gibbs Free Energy 0.114991 Eh
Sum of electronic and zero-point Energies -912.541155 Eh
Sum of electronic and thermal Energies -912.529135 Eh
Sum of electronic and thermal Enthalpies -912.528190 Eh
Sum of electronic and thermal Free Energies -912.582190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3837 0.0007 2.4578 6.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5529 -73.9670 -79.2277 -0.0003 2.3591 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License