GENERAL INFO

Title: 000299232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO3S
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: -1178.10537981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0767 3.0641 -0.2530 5.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0424 -107.7797 -102.7214 -14.7298 -3.5432 2.5724

JOB |

Energies

Energy Value Units
SCF Done: -1178.10534608 Eh
Zero-point correction 0.189933 Eh
Thermal correction to Energy 0.205123 Eh
Thermal correction to Enthalpy 0.206067 Eh
Thermal correction to Gibbs Free Energy 0.143359 Eh
Sum of electronic and zero-point Energies -1177.915413 Eh
Sum of electronic and thermal Energies -1177.900223 Eh
Sum of electronic and thermal Enthalpies -1177.899279 Eh
Sum of electronic and thermal Free Energies -1177.961987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3190 2.4173 1.0394 5.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8848 -111.0808 -104.6228 19.4678 -9.0140 1.2478

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