GENERAL INFO

Title: 000268648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO2S
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: -987.597556863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3981 1.7416 -0.0066 6.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8266 -81.3186 -91.5733 -10.2930 -0.0055 0.0320

JOB |

Energies

Energy Value Units
SCF Done: -987.597537681 Eh
Zero-point correction 0.146280 Eh
Thermal correction to Energy 0.157960 Eh
Thermal correction to Enthalpy 0.158904 Eh
Thermal correction to Gibbs Free Energy 0.106851 Eh
Sum of electronic and zero-point Energies -987.451258 Eh
Sum of electronic and thermal Energies -987.439577 Eh
Sum of electronic and thermal Enthalpies -987.438633 Eh
Sum of electronic and thermal Free Energies -987.490687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5182 1.2188 0.0040 6.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9878 -80.2559 -91.5727 9.4113 -0.0122 -0.0289

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