GENERAL INFO

Title: 000294793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO4S
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: -1450.60703106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8187 4.1950 -0.6869 5.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5479 -141.7262 -150.5049 -0.0294 14.3516 2.8348

JOB |

Energies

Energy Value Units
SCF Done: -1450.60705478 Eh
Zero-point correction 0.354344 Eh
Thermal correction to Energy 0.378271 Eh
Thermal correction to Enthalpy 0.379215 Eh
Thermal correction to Gibbs Free Energy 0.299259 Eh
Sum of electronic and zero-point Energies -1450.252710 Eh
Sum of electronic and thermal Energies -1450.228784 Eh
Sum of electronic and thermal Enthalpies -1450.227840 Eh
Sum of electronic and thermal Free Energies -1450.307796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6828 4.3008 0.5669 5.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9088 -143.3412 -149.5841 -5.0168 10.8882 5.5124

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