GENERAL INFO

Title: 000066894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -949.717058328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4635 -0.5514 -4.5327 6.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2830 -79.5772 -80.7875 4.2428 -7.3927 5.3869

JOB |

Energies

Energy Value Units
SCF Done: -949.717013699 Eh
Zero-point correction 0.152584 Eh
Thermal correction to Energy 0.165723 Eh
Thermal correction to Enthalpy 0.166667 Eh
Thermal correction to Gibbs Free Energy 0.110258 Eh
Sum of electronic and zero-point Energies -949.564430 Eh
Sum of electronic and thermal Energies -949.551291 Eh
Sum of electronic and thermal Enthalpies -949.550346 Eh
Sum of electronic and thermal Free Energies -949.606755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7714 -3.5220 -2.3661 6.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4720 -73.1043 -86.2614 -1.9252 -6.4830 -1.8982

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