GENERAL INFO

Title: 000215202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO2S
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: -1026.96320783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9888 1.4561 -0.0638 1.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7195 -93.4110 -97.5040 6.8499 0.2204 -0.0558

JOB |

Energies

Energy Value Units
SCF Done: -1026.96320687 Eh
Zero-point correction 0.174182 Eh
Thermal correction to Energy 0.187626 Eh
Thermal correction to Enthalpy 0.188570 Eh
Thermal correction to Gibbs Free Energy 0.132639 Eh
Sum of electronic and zero-point Energies -1026.789025 Eh
Sum of electronic and thermal Energies -1026.775581 Eh
Sum of electronic and thermal Enthalpies -1026.774637 Eh
Sum of electronic and thermal Free Energies -1026.830568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9485 1.4842 -0.0051 1.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5893 -93.2509 -97.5109 -6.2232 -0.0009 -0.0038

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