GENERAL INFO

Title: 000294792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO4S
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: -1448.21573416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5596 -1.5736 -1.0337 4.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3461 -166.2425 -149.9787 -13.6623 19.2697 12.5753

JOB |

Energies

Energy Value Units
SCF Done: -1448.21573222 Eh
Zero-point correction 0.308431 Eh
Thermal correction to Energy 0.330701 Eh
Thermal correction to Enthalpy 0.331645 Eh
Thermal correction to Gibbs Free Energy 0.254895 Eh
Sum of electronic and zero-point Energies -1447.907301 Eh
Sum of electronic and thermal Energies -1447.885031 Eh
Sum of electronic and thermal Enthalpies -1447.884087 Eh
Sum of electronic and thermal Free Energies -1447.960837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6825 -1.0612 -1.1327 4.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3136 -172.6929 -145.9720 -20.3687 6.6233 4.9255

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