GENERAL INFO

Title: 000242946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5NO2S
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: -910.407326299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4177 -1.3530 0.0483 1.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0941 -71.5620 -77.6207 7.9340 -0.0327 -0.1834

JOB |

Energies

Energy Value Units
SCF Done: -910.407327525 Eh
Zero-point correction 0.113136 Eh
Thermal correction to Energy 0.123736 Eh
Thermal correction to Enthalpy 0.124680 Eh
Thermal correction to Gibbs Free Energy 0.074519 Eh
Sum of electronic and zero-point Energies -910.294191 Eh
Sum of electronic and thermal Energies -910.283591 Eh
Sum of electronic and thermal Enthalpies -910.282647 Eh
Sum of electronic and thermal Free Energies -910.332809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4308 -1.3400 0.0009 1.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6618 -71.7601 -77.6237 -8.6551 0.0009 0.0032

Report data Creative Commons License
This HTML file Creative Commons License