GENERAL INFO

Title: 000188346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1026.22006543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0567 0.8650 3.1912 3.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3161 -82.9616 -89.4230 6.0588 2.0654 -3.5237

JOB |

Energies

Energy Value Units
SCF Done: -1026.21996522 Eh
Zero-point correction 0.183124 Eh
Thermal correction to Energy 0.196469 Eh
Thermal correction to Enthalpy 0.197414 Eh
Thermal correction to Gibbs Free Energy 0.141833 Eh
Sum of electronic and zero-point Energies -1026.036842 Eh
Sum of electronic and thermal Energies -1026.023496 Eh
Sum of electronic and thermal Enthalpies -1026.022552 Eh
Sum of electronic and thermal Free Energies -1026.078132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2208 0.5703 -3.2495 3.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6669 -81.5125 -89.8119 -6.6503 3.6035 3.0526

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