GENERAL INFO

Title: 000268606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO2S
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: -1142.35016598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1504 4.4979 -0.3427 4.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8126 -100.9875 -114.5647 -5.0779 0.0976 -0.3450

JOB |

Energies

Energy Value Units
SCF Done: -1142.35022865 Eh
Zero-point correction 0.214609 Eh
Thermal correction to Energy 0.230700 Eh
Thermal correction to Enthalpy 0.231645 Eh
Thermal correction to Gibbs Free Energy 0.171023 Eh
Sum of electronic and zero-point Energies -1142.135619 Eh
Sum of electronic and thermal Energies -1142.119528 Eh
Sum of electronic and thermal Enthalpies -1142.118584 Eh
Sum of electronic and thermal Free Energies -1142.179206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7989 -4.1392 -0.0017 4.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0102 -106.7548 -114.5589 2.4064 0.0033 -0.0237

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