GENERAL INFO

Title: 000235602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137196
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: -1523.38810659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5600 6.6689 -0.1855 10.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7649 -140.5174 -158.7418 -13.0045 17.8303 11.0312

JOB |

Energies

Energy Value Units
SCF Done: -1523.38808327 Eh
Zero-point correction 0.312492 Eh
Thermal correction to Energy 0.336875 Eh
Thermal correction to Enthalpy 0.337819 Eh
Thermal correction to Gibbs Free Energy 0.256370 Eh
Sum of electronic and zero-point Energies -1523.075591 Eh
Sum of electronic and thermal Energies -1523.051209 Eh
Sum of electronic and thermal Enthalpies -1523.050264 Eh
Sum of electronic and thermal Free Energies -1523.131713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8409 6.3126 0.5756 10.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9323 -135.8460 -159.9224 9.1386 19.3590 -9.0175

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