GENERAL INFO

Title: 000084437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54884
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: -1102.15941825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3318 -4.9501 -2.2235 5.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1582 -102.4346 -96.9849 -3.4775 -2.5674 -3.0122

JOB |

Energies

Energy Value Units
SCF Done: -1102.15938240 Eh
Zero-point correction 0.189408 Eh
Thermal correction to Energy 0.205893 Eh
Thermal correction to Enthalpy 0.206838 Eh
Thermal correction to Gibbs Free Energy 0.143050 Eh
Sum of electronic and zero-point Energies -1101.969974 Eh
Sum of electronic and thermal Energies -1101.953489 Eh
Sum of electronic and thermal Enthalpies -1101.952545 Eh
Sum of electronic and thermal Free Energies -1102.016332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4175 -4.7173 -2.6059 5.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6295 -100.9453 -97.6870 -3.2060 -2.1936 -3.2691

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