GENERAL INFO

Title: 000108733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 4 S 1
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: -1449.42564201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2097 5.3933 -0.4200 8.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7470 -143.3029 -158.3547 -24.3966 2.0681 1.6385

JOB |

Energies

Energy Value Units
SCF Done: -1449.42559040 Eh
Zero-point correction 0.332009 Eh
Thermal correction to Energy 0.354080 Eh
Thermal correction to Enthalpy 0.355024 Eh
Thermal correction to Gibbs Free Energy 0.280398 Eh
Sum of electronic and zero-point Energies -1449.093582 Eh
Sum of electronic and thermal Energies -1449.071511 Eh
Sum of electronic and thermal Enthalpies -1449.070566 Eh
Sum of electronic and thermal Free Energies -1449.145193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3836 -3.6405 0.2461 8.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1512 -131.3415 -158.2564 8.4563 -1.5759 0.4938

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