GENERAL INFO

Title: 000090505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57321
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: -949.699852161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9815 0.4828 -1.4497 8.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1271 -75.6655 -84.7623 -1.4281 -7.8190 0.6899

JOB |

Energies

Energy Value Units
SCF Done: -949.699863368 Eh
Zero-point correction 0.152774 Eh
Thermal correction to Energy 0.165722 Eh
Thermal correction to Enthalpy 0.166666 Eh
Thermal correction to Gibbs Free Energy 0.113092 Eh
Sum of electronic and zero-point Energies -949.547089 Eh
Sum of electronic and thermal Energies -949.534142 Eh
Sum of electronic and thermal Enthalpies -949.533198 Eh
Sum of electronic and thermal Free Energies -949.586771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9754 0.5985 1.4399 8.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9663 -75.5533 -84.9295 2.0336 -8.0214 -0.4880

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