GENERAL INFO

Title: 000279716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO2S
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: -989.873396535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7498 6.8634 0.3929 7.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5617 -101.1062 -87.3882 0.9243 -5.2478 -1.7451

JOB |

Energies

Energy Value Units
SCF Done: -989.873439871 Eh
Zero-point correction 0.187944 Eh
Thermal correction to Energy 0.201214 Eh
Thermal correction to Enthalpy 0.202158 Eh
Thermal correction to Gibbs Free Energy 0.146980 Eh
Sum of electronic and zero-point Energies -989.685496 Eh
Sum of electronic and thermal Energies -989.672226 Eh
Sum of electronic and thermal Enthalpies -989.671282 Eh
Sum of electronic and thermal Free Energies -989.726460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5405 -6.5054 -1.2445 7.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3769 -98.2445 -89.6426 -3.6172 2.8309 -3.5078

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