GENERAL INFO

Title: 000269085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO3S
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: -1216.18828234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2883 7.7813 -0.6875 9.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8811 -113.2796 -118.0121 -6.0753 0.0564 -1.4459

JOB |

Energies

Energy Value Units
SCF Done: -1216.18826404 Eh
Zero-point correction 0.196052 Eh
Thermal correction to Energy 0.211694 Eh
Thermal correction to Enthalpy 0.212638 Eh
Thermal correction to Gibbs Free Energy 0.152340 Eh
Sum of electronic and zero-point Energies -1215.992212 Eh
Sum of electronic and thermal Energies -1215.976570 Eh
Sum of electronic and thermal Enthalpies -1215.975626 Eh
Sum of electronic and thermal Free Energies -1216.035924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9340 8.0399 0.0026 9.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9547 -114.6641 -118.2382 4.1479 0.0477 0.0360

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