GENERAL INFO

Title: 000019945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15206
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: -988.167696637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2110 0.9485 1.1268 2.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7825 -74.0260 -84.2143 3.6886 -1.2831 -7.7801

JOB |

Energies

Energy Value Units
SCF Done: -988.167742599 Eh
Zero-point correction 0.175183 Eh
Thermal correction to Energy 0.189587 Eh
Thermal correction to Enthalpy 0.190531 Eh
Thermal correction to Gibbs Free Energy 0.130775 Eh
Sum of electronic and zero-point Energies -987.992560 Eh
Sum of electronic and thermal Energies -987.978156 Eh
Sum of electronic and thermal Enthalpies -987.977212 Eh
Sum of electronic and thermal Free Energies -988.036968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1820 0.1627 -1.5051 2.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5735 -71.8926 -87.1980 -1.9987 1.7580 -4.8618

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