GENERAL INFO

Title: 000289164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO4S
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: -1332.87801337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2983 5.3125 -0.8097 5.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2549 -140.7270 -117.7788 13.5410 13.3035 -10.4109

JOB |

Energies

Energy Value Units
SCF Done: -1332.87810176 Eh
Zero-point correction 0.267684 Eh
Thermal correction to Energy 0.288753 Eh
Thermal correction to Enthalpy 0.289698 Eh
Thermal correction to Gibbs Free Energy 0.215889 Eh
Sum of electronic and zero-point Energies -1332.610418 Eh
Sum of electronic and thermal Energies -1332.589348 Eh
Sum of electronic and thermal Enthalpies -1332.588404 Eh
Sum of electronic and thermal Free Energies -1332.662213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6394 4.4868 -2.6572 5.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5602 -146.2810 -125.9804 1.0428 6.3652 -13.8814

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