GENERAL INFO

Title: 000223046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132150
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: -1448.26659939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0350 -2.7727 -7.0943 8.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9344 -144.3847 -161.4927 5.7822 -14.8981 -0.1973

JOB |

Energies

Energy Value Units
SCF Done: -1448.26659070 Eh
Zero-point correction 0.310476 Eh
Thermal correction to Energy 0.332228 Eh
Thermal correction to Enthalpy 0.333172 Eh
Thermal correction to Gibbs Free Energy 0.253640 Eh
Sum of electronic and zero-point Energies -1447.956115 Eh
Sum of electronic and thermal Energies -1447.934363 Eh
Sum of electronic and thermal Enthalpies -1447.933419 Eh
Sum of electronic and thermal Free Energies -1448.012951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8312 7.3644 -2.3191 8.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7864 -146.9367 -149.7108 -10.6317 14.4131 6.7582

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