GENERAL INFO

Title: 000238656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO4S
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: -1488.88330955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8308 0.5475 2.0280 3.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7983 -142.1278 -151.4330 15.7072 -7.1769 -4.0905

JOB |

Energies

Energy Value Units
SCF Done: -1488.88329965 Eh
Zero-point correction 0.363223 Eh
Thermal correction to Energy 0.387920 Eh
Thermal correction to Enthalpy 0.388864 Eh
Thermal correction to Gibbs Free Energy 0.300979 Eh
Sum of electronic and zero-point Energies -1488.520076 Eh
Sum of electronic and thermal Energies -1488.495380 Eh
Sum of electronic and thermal Enthalpies -1488.494436 Eh
Sum of electronic and thermal Free Energies -1488.582321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4889 2.6914 -2.2243 3.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5400 -163.6001 -148.4724 2.9031 -9.5667 -4.8921

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