GENERAL INFO

Title: 000208259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 3 S 1
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: -1103.09997194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4961 -0.7888 1.4148 4.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4586 -108.9231 -107.6843 -3.1322 1.4528 7.5832

JOB |

Energies

Energy Value Units
SCF Done: -1103.09999034 Eh
Zero-point correction 0.198196 Eh
Thermal correction to Energy 0.213529 Eh
Thermal correction to Enthalpy 0.214473 Eh
Thermal correction to Gibbs Free Energy 0.154825 Eh
Sum of electronic and zero-point Energies -1102.901795 Eh
Sum of electronic and thermal Energies -1102.886461 Eh
Sum of electronic and thermal Enthalpies -1102.885517 Eh
Sum of electronic and thermal Free Energies -1102.945166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5493 0.6649 -1.3030 4.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0692 -109.6382 -106.7474 2.4209 -1.3716 7.3938

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