GENERAL INFO

Title: 000299242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188209
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: -952.029050281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8014 -0.3147 -0.7915 2.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1551 -79.3531 -86.5715 9.1928 2.2095 5.1140

JOB |

Energies

Energy Value Units
SCF Done: -952.029026476 Eh
Zero-point correction 0.183791 Eh
Thermal correction to Energy 0.197747 Eh
Thermal correction to Enthalpy 0.198692 Eh
Thermal correction to Gibbs Free Energy 0.141602 Eh
Sum of electronic and zero-point Energies -951.845236 Eh
Sum of electronic and thermal Energies -951.831279 Eh
Sum of electronic and thermal Enthalpies -951.830335 Eh
Sum of electronic and thermal Free Energies -951.887425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8327 0.2467 0.7014 2.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5063 -80.6316 -85.3541 -8.5637 -4.9532 6.0632

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