GENERAL INFO

Title: 000220231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133621
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: -1177.98352221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5895 -5.4366 4.0663 6.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1786 -107.9311 -122.1282 -1.0337 0.4799 7.8239

JOB |

Energies

Energy Value Units
SCF Done: -1177.98352917 Eh
Zero-point correction 0.188882 Eh
Thermal correction to Energy 0.203862 Eh
Thermal correction to Enthalpy 0.204806 Eh
Thermal correction to Gibbs Free Energy 0.147181 Eh
Sum of electronic and zero-point Energies -1177.794647 Eh
Sum of electronic and thermal Energies -1177.779667 Eh
Sum of electronic and thermal Enthalpies -1177.778723 Eh
Sum of electronic and thermal Free Energies -1177.836348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8324 5.5552 -3.8581 6.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3211 -107.2165 -120.4428 1.9948 -0.9661 7.0930

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