GENERAL INFO

Title: 000257472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO5S
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: -1216.55646540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4306 1.5696 3.7666 4.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0477 -103.2041 -111.8918 -17.6429 0.0403 0.9655

JOB |

Energies

Energy Value Units
SCF Done: -1216.55648706 Eh
Zero-point correction 0.222243 Eh
Thermal correction to Energy 0.240262 Eh
Thermal correction to Enthalpy 0.241207 Eh
Thermal correction to Gibbs Free Energy 0.174551 Eh
Sum of electronic and zero-point Energies -1216.334244 Eh
Sum of electronic and thermal Energies -1216.316225 Eh
Sum of electronic and thermal Enthalpies -1216.315281 Eh
Sum of electronic and thermal Free Energies -1216.381936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2636 -1.0411 -4.0440 4.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4087 -105.9402 -112.0888 16.7294 2.1566 1.2154

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