GENERAL INFO

Title: 000222870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO2S
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: -913.803544844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5139 0.0457 2.6067 5.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2011 -77.4234 -81.1410 0.2599 13.9919 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -913.803535249 Eh
Zero-point correction 0.176274 Eh
Thermal correction to Energy 0.189592 Eh
Thermal correction to Enthalpy 0.190536 Eh
Thermal correction to Gibbs Free Energy 0.135000 Eh
Sum of electronic and zero-point Energies -913.627261 Eh
Sum of electronic and thermal Energies -913.613943 Eh
Sum of electronic and thermal Enthalpies -913.612999 Eh
Sum of electronic and thermal Free Energies -913.668535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4480 -0.0121 2.7182 5.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5420 -77.4250 -82.2627 -0.0580 13.6563 -0.0022

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