GENERAL INFO

Title: 000246559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO4S
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: -1449.62952148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9464 0.9573 -1.3032 2.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8528 -146.6425 -137.0861 2.3811 -6.5907 11.2504

JOB |

Energies

Energy Value Units
SCF Done: -1449.62946666 Eh
Zero-point correction 0.335046 Eh
Thermal correction to Energy 0.358568 Eh
Thermal correction to Enthalpy 0.359512 Eh
Thermal correction to Gibbs Free Energy 0.274920 Eh
Sum of electronic and zero-point Energies -1449.294421 Eh
Sum of electronic and thermal Energies -1449.270899 Eh
Sum of electronic and thermal Enthalpies -1449.269954 Eh
Sum of electronic and thermal Free Energies -1449.354547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9220 0.4398 1.5861 2.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3766 -129.8453 -154.2223 3.5599 6.2383 1.9726

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