GENERAL INFO

Title: 000108837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85724
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: -1102.15874886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9362 3.0329 -2.8728 5.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2901 -95.8836 -97.4172 -1.6783 -15.0493 4.5340

JOB |

Energies

Energy Value Units
SCF Done: -1102.15876369 Eh
Zero-point correction 0.189884 Eh
Thermal correction to Energy 0.206139 Eh
Thermal correction to Enthalpy 0.207083 Eh
Thermal correction to Gibbs Free Energy 0.144643 Eh
Sum of electronic and zero-point Energies -1101.968880 Eh
Sum of electronic and thermal Energies -1101.952625 Eh
Sum of electronic and thermal Enthalpies -1101.951681 Eh
Sum of electronic and thermal Free Energies -1102.014121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9657 2.8263 3.0377 5.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1893 -95.3466 -98.3115 2.8978 -14.4082 -4.0594

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