GENERAL INFO

Title: 000287570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184769
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: -1178.04169757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2585 1.3081 -0.4225 3.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9744 -124.2279 -115.1251 -0.4001 0.3850 -3.5485

JOB |

Energies

Energy Value Units
SCF Done: -1178.04171525 Eh
Zero-point correction 0.188751 Eh
Thermal correction to Energy 0.204067 Eh
Thermal correction to Enthalpy 0.205011 Eh
Thermal correction to Gibbs Free Energy 0.144999 Eh
Sum of electronic and zero-point Energies -1177.852964 Eh
Sum of electronic and thermal Energies -1177.837648 Eh
Sum of electronic and thermal Enthalpies -1177.836704 Eh
Sum of electronic and thermal Free Energies -1177.896717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2538 1.3859 -0.0225 3.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1236 -120.9348 -117.9670 1.2258 -0.1320 5.5589

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