GENERAL INFO

Title: 000210606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO4S
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: -1257.96840358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2816 -1.1393 -7.8379 8.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7797 -128.5725 -139.1916 4.5833 21.3080 1.7512

JOB |

Energies

Energy Value Units
SCF Done: -1257.96843008 Eh
Zero-point correction 0.280446 Eh
Thermal correction to Energy 0.299484 Eh
Thermal correction to Enthalpy 0.300428 Eh
Thermal correction to Gibbs Free Energy 0.232243 Eh
Sum of electronic and zero-point Energies -1257.687984 Eh
Sum of electronic and thermal Energies -1257.668946 Eh
Sum of electronic and thermal Enthalpies -1257.668002 Eh
Sum of electronic and thermal Free Energies -1257.736187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6658 7.1675 -0.5915 8.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1816 -122.8551 -129.6398 23.3316 -2.4647 0.8524

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