GENERAL INFO

Title: 000230706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140586
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: -1407.94707602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3030 -2.7749 3.6918 5.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2259 -147.9450 -140.1331 2.1289 12.6563 -0.7623

JOB |

Energies

Energy Value Units
SCF Done: -1407.94721487 Eh
Zero-point correction 0.270334 Eh
Thermal correction to Energy 0.292832 Eh
Thermal correction to Enthalpy 0.293776 Eh
Thermal correction to Gibbs Free Energy 0.215805 Eh
Sum of electronic and zero-point Energies -1407.676881 Eh
Sum of electronic and thermal Energies -1407.654383 Eh
Sum of electronic and thermal Enthalpies -1407.653439 Eh
Sum of electronic and thermal Free Energies -1407.731410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7985 -3.0303 -2.9381 5.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7770 -136.9585 -145.3653 -15.6678 -1.7158 4.4402

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