GENERAL INFO

Title: 000289922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NO2S
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: -1025.57141607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3176 -9.1137 0.0004 9.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5715 -101.1536 -104.8799 -7.8102 -0.0005 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1025.57142278 Eh
Zero-point correction 0.151940 Eh
Thermal correction to Energy 0.163904 Eh
Thermal correction to Enthalpy 0.164848 Eh
Thermal correction to Gibbs Free Energy 0.113514 Eh
Sum of electronic and zero-point Energies -1025.419482 Eh
Sum of electronic and thermal Energies -1025.407519 Eh
Sum of electronic and thermal Enthalpies -1025.406575 Eh
Sum of electronic and thermal Free Energies -1025.457909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9960 -9.1543 -0.0004 9.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0685 -97.6749 -104.8798 6.4963 -0.0001 0.0003

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