GENERAL INFO

Title: 000245749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NO3S
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: -1331.55497179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9627 0.0956 -0.6402 5.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1884 -130.2120 -128.9846 -1.0077 -1.8011 -7.4062

JOB |

Energies

Energy Value Units
SCF Done: -1331.55496077 Eh
Zero-point correction 0.235534 Eh
Thermal correction to Energy 0.253767 Eh
Thermal correction to Enthalpy 0.254711 Eh
Thermal correction to Gibbs Free Energy 0.185338 Eh
Sum of electronic and zero-point Energies -1331.319427 Eh
Sum of electronic and thermal Energies -1331.301194 Eh
Sum of electronic and thermal Enthalpies -1331.300250 Eh
Sum of electronic and thermal Free Energies -1331.369623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9651 0.6074 -0.1619 5.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2128 -124.6998 -134.5892 1.3444 -1.9210 5.5741

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