GENERAL INFO

Title: 000291815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO2S
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: -1141.09580380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1141 -5.0584 0.1000 5.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7183 -113.6351 -115.8978 -3.3369 0.2938 -0.2136

JOB |

Energies

Energy Value Units
SCF Done: -1141.09580290 Eh
Zero-point correction 0.191438 Eh
Thermal correction to Energy 0.206020 Eh
Thermal correction to Enthalpy 0.206964 Eh
Thermal correction to Gibbs Free Energy 0.147900 Eh
Sum of electronic and zero-point Energies -1140.904365 Eh
Sum of electronic and thermal Energies -1140.889783 Eh
Sum of electronic and thermal Enthalpies -1140.888839 Eh
Sum of electronic and thermal Free Energies -1140.947903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1105 -5.0595 -0.0001 5.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7963 -113.3037 -115.9068 -1.6605 0.0023 -0.0055

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