GENERAL INFO

Title: 000290033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182910
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: -1486.25241487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0986 11.7060 -0.2671 11.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6399 -182.6359 -158.3529 0.5069 0.1442 0.6752

JOB |

Energies

Energy Value Units
SCF Done: -1486.25235215 Eh
Zero-point correction 0.315573 Eh
Thermal correction to Energy 0.338949 Eh
Thermal correction to Enthalpy 0.339893 Eh
Thermal correction to Gibbs Free Energy 0.259828 Eh
Sum of electronic and zero-point Energies -1485.936779 Eh
Sum of electronic and thermal Energies -1485.913403 Eh
Sum of electronic and thermal Enthalpies -1485.912459 Eh
Sum of electronic and thermal Free Energies -1485.992524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0150 -11.5738 -1.7815 11.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6356 -177.9002 -159.2715 0.0633 -0.0032 -4.5447

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