GENERAL INFO

Title: 000297976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO4S
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: -1486.32146204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6351 -5.2577 -0.7784 5.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3949 -160.8779 -136.3205 20.1599 -1.9357 0.5755

JOB |

Energies

Energy Value Units
SCF Done: -1486.32141885 Eh
Zero-point correction 0.313830 Eh
Thermal correction to Energy 0.336919 Eh
Thermal correction to Enthalpy 0.337863 Eh
Thermal correction to Gibbs Free Energy 0.259355 Eh
Sum of electronic and zero-point Energies -1486.007589 Eh
Sum of electronic and thermal Energies -1485.984500 Eh
Sum of electronic and thermal Enthalpies -1485.983556 Eh
Sum of electronic and thermal Free Energies -1486.062064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9084 3.8187 -2.3706 5.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4324 -138.5245 -138.0748 3.8683 -1.0089 2.4434

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