GENERAL INFO

Title: 000041481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -988.167746616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2684 0.1008 0.4243 3.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4486 -68.6193 -81.8134 4.6815 10.1696 -5.8808

JOB |

Energies

Energy Value Units
SCF Done: -988.167762938 Eh
Zero-point correction 0.175284 Eh
Thermal correction to Energy 0.189635 Eh
Thermal correction to Enthalpy 0.190580 Eh
Thermal correction to Gibbs Free Energy 0.131165 Eh
Sum of electronic and zero-point Energies -987.992479 Eh
Sum of electronic and thermal Energies -987.978127 Eh
Sum of electronic and thermal Enthalpies -987.977183 Eh
Sum of electronic and thermal Free Energies -988.036598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2819 0.1363 0.2878 3.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1656 -69.0194 -80.6356 4.8244 9.6944 -6.0853

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