GENERAL INFO

Title: 000287591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO4S
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: -1411.37573762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7026 3.6060 2.8576 5.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5532 -136.8905 -151.9349 5.4816 9.6980 0.4776

JOB |

Energies

Energy Value Units
SCF Done: -1411.37576225 Eh
Zero-point correction 0.323816 Eh
Thermal correction to Energy 0.347108 Eh
Thermal correction to Enthalpy 0.348052 Eh
Thermal correction to Gibbs Free Energy 0.266594 Eh
Sum of electronic and zero-point Energies -1411.051946 Eh
Sum of electronic and thermal Energies -1411.028654 Eh
Sum of electronic and thermal Enthalpies -1411.027710 Eh
Sum of electronic and thermal Free Energies -1411.109169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5624 3.8236 -1.0797 5.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4996 -142.8856 -146.3415 -2.7126 9.7600 7.8455

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