GENERAL INFO

Title: 000233112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO3S
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: -1102.10059658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5119 -0.6849 -0.5009 5.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6722 -95.0747 -98.7694 -2.8746 -2.5019 5.7444

JOB |

Energies

Energy Value Units
SCF Done: -1102.10064847 Eh
Zero-point correction 0.179480 Eh
Thermal correction to Energy 0.193714 Eh
Thermal correction to Enthalpy 0.194659 Eh
Thermal correction to Gibbs Free Energy 0.137409 Eh
Sum of electronic and zero-point Energies -1101.921168 Eh
Sum of electronic and thermal Energies -1101.906934 Eh
Sum of electronic and thermal Enthalpies -1101.905990 Eh
Sum of electronic and thermal Free Energies -1101.963239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5174 -0.8102 0.0005 5.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1804 -90.8867 -102.9571 4.2725 -0.0364 -0.0163

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