GENERAL INFO

Title: 000269102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO2S
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: -1143.37246454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1375 2.1836 4.3041 9.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6155 -104.4818 -117.7051 -6.9090 -20.5262 -4.5373

JOB |

Energies

Energy Value Units
SCF Done: -1143.37245732 Eh
Zero-point correction 0.235153 Eh
Thermal correction to Energy 0.251750 Eh
Thermal correction to Enthalpy 0.252694 Eh
Thermal correction to Gibbs Free Energy 0.191039 Eh
Sum of electronic and zero-point Energies -1143.137305 Eh
Sum of electronic and thermal Energies -1143.120708 Eh
Sum of electronic and thermal Enthalpies -1143.119763 Eh
Sum of electronic and thermal Free Energies -1143.181419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1713 1.9245 4.3638 9.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3099 -103.7250 -118.0935 -5.5629 -19.2020 -3.5853

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