GENERAL INFO

Title: 000262759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO5S
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: -1523.59358138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0529 2.5636 -3.8978 4.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6210 -139.5687 -148.1909 3.6978 4.9701 1.9083

JOB |

Energies

Energy Value Units
SCF Done: -1523.59356181 Eh
Zero-point correction 0.316612 Eh
Thermal correction to Energy 0.340352 Eh
Thermal correction to Enthalpy 0.341296 Eh
Thermal correction to Gibbs Free Energy 0.257565 Eh
Sum of electronic and zero-point Energies -1523.276950 Eh
Sum of electronic and thermal Energies -1523.253210 Eh
Sum of electronic and thermal Enthalpies -1523.252266 Eh
Sum of electronic and thermal Free Energies -1523.335997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7755 2.7806 3.4629 4.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3812 -142.4237 -148.0999 -4.2439 5.5591 -1.3540

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