GENERAL INFO

Title: 000234261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO2S
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: -1180.34047733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0919 1.1021 -0.4912 1.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8350 -113.0952 -115.9460 -2.8823 -4.4473 -0.8843

JOB |

Energies

Energy Value Units
SCF Done: -1180.34045615 Eh
Zero-point correction 0.221430 Eh
Thermal correction to Energy 0.236713 Eh
Thermal correction to Enthalpy 0.237657 Eh
Thermal correction to Gibbs Free Energy 0.174725 Eh
Sum of electronic and zero-point Energies -1180.119026 Eh
Sum of electronic and thermal Energies -1180.103743 Eh
Sum of electronic and thermal Enthalpies -1180.102799 Eh
Sum of electronic and thermal Free Energies -1180.165731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0651 0.9914 -0.6909 1.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4724 -113.9818 -115.6000 -3.1314 -3.5414 -1.4835

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