GENERAL INFO

Title: 000296001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO6S
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: -1599.79088899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0132 3.1075 1.7290 3.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8792 -161.0770 -160.4200 -26.3883 2.0771 8.1979

JOB |

Energies

Energy Value Units
SCF Done: -1599.79087257 Eh
Zero-point correction 0.342694 Eh
Thermal correction to Energy 0.366807 Eh
Thermal correction to Enthalpy 0.367752 Eh
Thermal correction to Gibbs Free Energy 0.289462 Eh
Sum of electronic and zero-point Energies -1599.448179 Eh
Sum of electronic and thermal Energies -1599.424065 Eh
Sum of electronic and thermal Enthalpies -1599.423121 Eh
Sum of electronic and thermal Free Energies -1599.501410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0833 -3.3699 -1.1356 3.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6224 -157.8183 -163.3067 25.8402 -6.3346 8.6589

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