GENERAL INFO

Title: 000182456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 4 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: -1102.18234059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8037 4.5889 -0.0540 5.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3591 -98.4562 -101.8046 -10.2629 18.8833 0.8613

JOB |

Energies

Energy Value Units
SCF Done: -1102.18232994 Eh
Zero-point correction 0.190179 Eh
Thermal correction to Energy 0.205897 Eh
Thermal correction to Enthalpy 0.206841 Eh
Thermal correction to Gibbs Free Energy 0.145894 Eh
Sum of electronic and zero-point Energies -1101.992151 Eh
Sum of electronic and thermal Energies -1101.976433 Eh
Sum of electronic and thermal Enthalpies -1101.975489 Eh
Sum of electronic and thermal Free Energies -1102.036436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2473 -1.8345 -3.8737 5.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1370 -98.6365 -103.3009 15.4151 -14.1480 0.5890

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