GENERAL INFO

Title: 000286924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185216
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: -1407.94411756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9496 -0.6348 1.7060 4.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1098 -129.1576 -146.8269 3.4859 -13.3110 7.3315

JOB |

Energies

Energy Value Units
SCF Done: -1407.94402468 Eh
Zero-point correction 0.271432 Eh
Thermal correction to Energy 0.293485 Eh
Thermal correction to Enthalpy 0.294429 Eh
Thermal correction to Gibbs Free Energy 0.215669 Eh
Sum of electronic and zero-point Energies -1407.672593 Eh
Sum of electronic and thermal Energies -1407.650540 Eh
Sum of electronic and thermal Enthalpies -1407.649595 Eh
Sum of electronic and thermal Free Energies -1407.728355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0045 0.1905 -1.6866 4.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3217 -128.0296 -148.5575 -2.7572 13.5207 6.0381

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