GENERAL INFO

Title: 000280733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO5S
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: -1331.95251073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3678 3.6786 -0.6345 5.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6756 -130.0240 -122.3901 -5.0769 1.4644 8.1682

JOB |

Energies

Energy Value Units
SCF Done: -1331.95252479 Eh
Zero-point correction 0.262773 Eh
Thermal correction to Energy 0.283087 Eh
Thermal correction to Enthalpy 0.284031 Eh
Thermal correction to Gibbs Free Energy 0.211823 Eh
Sum of electronic and zero-point Energies -1331.689752 Eh
Sum of electronic and thermal Energies -1331.669438 Eh
Sum of electronic and thermal Enthalpies -1331.668493 Eh
Sum of electronic and thermal Free Energies -1331.740702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5456 -3.5002 0.6751 5.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6038 -129.3541 -122.5509 6.0336 -1.7775 8.0197

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