GENERAL INFO

Title: 000236541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO3S
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: -1025.82205924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8115 1.1735 -0.3336 4.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6337 -101.9449 -97.0179 -4.5115 -1.7533 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1025.82207027 Eh
Zero-point correction 0.165407 Eh
Thermal correction to Energy 0.178856 Eh
Thermal correction to Enthalpy 0.179801 Eh
Thermal correction to Gibbs Free Energy 0.124725 Eh
Sum of electronic and zero-point Energies -1025.656664 Eh
Sum of electronic and thermal Energies -1025.643214 Eh
Sum of electronic and thermal Enthalpies -1025.642270 Eh
Sum of electronic and thermal Free Energies -1025.697345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8511 1.0073 -0.4144 4.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6401 -101.1960 -96.9703 -5.2200 -2.1814 0.1966

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