GENERAL INFO

Title: 000284659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179777
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: -1449.41711455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8864 -0.6959 -2.0027 3.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8797 -166.2423 -147.1113 -11.6231 14.0838 7.1763

JOB |

Energies

Energy Value Units
SCF Done: -1449.41706358 Eh
Zero-point correction 0.331761 Eh
Thermal correction to Energy 0.355235 Eh
Thermal correction to Enthalpy 0.356179 Eh
Thermal correction to Gibbs Free Energy 0.275242 Eh
Sum of electronic and zero-point Energies -1449.085302 Eh
Sum of electronic and thermal Energies -1449.061828 Eh
Sum of electronic and thermal Enthalpies -1449.060884 Eh
Sum of electronic and thermal Free Energies -1449.141822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0564 -0.4035 -1.8233 3.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5436 -166.6242 -148.1927 -15.2467 8.1719 5.7328

Report data Creative Commons License
This HTML file Creative Commons License