GENERAL INFO

Title: 000218606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO4S
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: -1489.84984960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7531 2.6489 4.3108 5.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8716 -148.4137 -166.2437 12.5303 11.4298 -5.2898

JOB |

Energies

Energy Value Units
SCF Done: -1489.84962815 Eh
Zero-point correction 0.382144 Eh
Thermal correction to Energy 0.407455 Eh
Thermal correction to Enthalpy 0.408399 Eh
Thermal correction to Gibbs Free Energy 0.322072 Eh
Sum of electronic and zero-point Energies -1489.467484 Eh
Sum of electronic and thermal Energies -1489.442173 Eh
Sum of electronic and thermal Enthalpies -1489.441229 Eh
Sum of electronic and thermal Free Energies -1489.527556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0601 2.1777 -4.4358 5.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3694 -149.7173 -166.9447 -7.5832 11.2521 5.1784

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