GENERAL INFO

Title: 000106434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -988.944133450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6858 1.7878 -3.1612 3.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0521 -89.6984 -89.0852 9.9767 10.1196 2.0322

JOB |

Energies

Energy Value Units
SCF Done: -988.944091668 Eh
Zero-point correction 0.180796 Eh
Thermal correction to Energy 0.194913 Eh
Thermal correction to Enthalpy 0.195857 Eh
Thermal correction to Gibbs Free Energy 0.136472 Eh
Sum of electronic and zero-point Energies -988.763296 Eh
Sum of electronic and thermal Energies -988.749179 Eh
Sum of electronic and thermal Enthalpies -988.748235 Eh
Sum of electronic and thermal Free Energies -988.807620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5898 0.1745 -3.6446 3.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2029 -87.0148 -91.4766 13.4688 2.7050 1.4907

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