GENERAL INFO

Title: 000257474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO5S
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: -1408.02665905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6225 -3.8033 -4.4979 5.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9090 -129.8147 -136.2434 -8.1094 -7.8183 -6.8423

JOB |

Energies

Energy Value Units
SCF Done: -1408.02669096 Eh
Zero-point correction 0.273389 Eh
Thermal correction to Energy 0.294577 Eh
Thermal correction to Enthalpy 0.295522 Eh
Thermal correction to Gibbs Free Energy 0.221758 Eh
Sum of electronic and zero-point Energies -1407.753302 Eh
Sum of electronic and thermal Energies -1407.732114 Eh
Sum of electronic and thermal Enthalpies -1407.731169 Eh
Sum of electronic and thermal Free Energies -1407.804933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0821 3.8194 -4.5261 5.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4229 -129.3270 -138.1018 -6.4391 7.6033 7.4777

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