GENERAL INFO

Title: 000299074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2S
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: -952.018467335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8754 -2.7153 -1.1265 3.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9953 -90.9786 -77.2723 8.9131 -8.9101 -2.0902

JOB |

Energies

Energy Value Units
SCF Done: -952.018424666 Eh
Zero-point correction 0.184218 Eh
Thermal correction to Energy 0.198049 Eh
Thermal correction to Enthalpy 0.198993 Eh
Thermal correction to Gibbs Free Energy 0.140116 Eh
Sum of electronic and zero-point Energies -951.834207 Eh
Sum of electronic and thermal Energies -951.820375 Eh
Sum of electronic and thermal Enthalpies -951.819431 Eh
Sum of electronic and thermal Free Energies -951.878308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8109 -1.9183 2.2806 3.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8231 -84.6493 -82.0364 -12.6223 -3.9110 6.6511

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