GENERAL INFO

Title: 000074065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -987.750408830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2327 2.5026 -2.9082 4.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2664 -82.4408 -85.7972 -11.7218 -15.0735 0.0206

JOB |

Energies

Energy Value Units
SCF Done: -987.750421958 Eh
Zero-point correction 0.157362 Eh
Thermal correction to Energy 0.171172 Eh
Thermal correction to Enthalpy 0.172116 Eh
Thermal correction to Gibbs Free Energy 0.115988 Eh
Sum of electronic and zero-point Energies -987.593060 Eh
Sum of electronic and thermal Energies -987.579250 Eh
Sum of electronic and thermal Enthalpies -987.578306 Eh
Sum of electronic and thermal Free Energies -987.634434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2031 2.4747 2.9440 4.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6173 -82.8797 -86.6064 12.6108 -14.2869 0.2666

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