GENERAL INFO

Title: 000197107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -911.832350771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7514 1.3169 -0.5304 1.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2925 -77.6695 -75.2731 11.8835 -4.8621 0.9616

JOB |

Energies

Energy Value Units
SCF Done: -911.832344345 Eh
Zero-point correction 0.150356 Eh
Thermal correction to Energy 0.161789 Eh
Thermal correction to Enthalpy 0.162734 Eh
Thermal correction to Gibbs Free Energy 0.111724 Eh
Sum of electronic and zero-point Energies -911.681988 Eh
Sum of electronic and thermal Energies -911.670555 Eh
Sum of electronic and thermal Enthalpies -911.669611 Eh
Sum of electronic and thermal Free Energies -911.720620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6973 1.3170 0.5992 1.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5382 -79.5397 -74.8384 -10.7487 -6.3570 -1.1245

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