GENERAL INFO

Title: 000285617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO3S
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: -1143.56837683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1853 3.7003 -0.5677 4.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0188 -118.9847 -109.1514 -7.2079 12.0227 11.2160

JOB |

Energies

Energy Value Units
SCF Done: -1143.56832172 Eh
Zero-point correction 0.246656 Eh
Thermal correction to Energy 0.265349 Eh
Thermal correction to Enthalpy 0.266293 Eh
Thermal correction to Gibbs Free Energy 0.195893 Eh
Sum of electronic and zero-point Energies -1143.321665 Eh
Sum of electronic and thermal Energies -1143.302973 Eh
Sum of electronic and thermal Enthalpies -1143.302029 Eh
Sum of electronic and thermal Free Energies -1143.372429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3023 4.3319 0.3038 4.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2291 -111.0672 -122.1839 6.4914 7.9233 -10.4257

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