GENERAL INFO

Title: 000129688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67031
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: -1102.06249509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9928 -0.3080 4.0650 8.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4010 -96.2472 -99.8369 -4.2931 4.5938 -4.2211

JOB |

Energies

Energy Value Units
SCF Done: -1102.06248723 Eh
Zero-point correction 0.188786 Eh
Thermal correction to Energy 0.204708 Eh
Thermal correction to Enthalpy 0.205652 Eh
Thermal correction to Gibbs Free Energy 0.144221 Eh
Sum of electronic and zero-point Energies -1101.873701 Eh
Sum of electronic and thermal Energies -1101.857779 Eh
Sum of electronic and thermal Enthalpies -1101.856835 Eh
Sum of electronic and thermal Free Energies -1101.918266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9505 -1.2103 -3.9683 8.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5264 -96.4640 -98.1739 2.5872 -3.3262 -5.3744

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