GENERAL INFO

Title: 000247685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO2S
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: -913.966286948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9685 0.2685 -2.1223 2.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0997 -80.0910 -77.5840 0.4800 2.5100 4.4304

JOB |

Energies

Energy Value Units
SCF Done: -913.966281468 Eh
Zero-point correction 0.179107 Eh
Thermal correction to Energy 0.192179 Eh
Thermal correction to Enthalpy 0.193123 Eh
Thermal correction to Gibbs Free Energy 0.135146 Eh
Sum of electronic and zero-point Energies -913.787174 Eh
Sum of electronic and thermal Energies -913.774102 Eh
Sum of electronic and thermal Enthalpies -913.773158 Eh
Sum of electronic and thermal Free Energies -913.831136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0406 0.0916 -2.0689 2.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1424 -77.9190 -80.4355 0.5656 -2.8652 -4.7500

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