GENERAL INFO

Title: 000230698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO3S
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: -1218.55309168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0015 -0.0711 -0.1227 8.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2142 -104.9494 -118.3387 6.5798 -17.4195 0.3081

JOB |

Energies

Energy Value Units
SCF Done: -1218.55314618 Eh
Zero-point correction 0.238477 Eh
Thermal correction to Energy 0.256685 Eh
Thermal correction to Enthalpy 0.257629 Eh
Thermal correction to Gibbs Free Energy 0.189130 Eh
Sum of electronic and zero-point Energies -1218.314669 Eh
Sum of electronic and thermal Energies -1218.296461 Eh
Sum of electronic and thermal Enthalpies -1218.295517 Eh
Sum of electronic and thermal Free Energies -1218.364016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8722 1.4107 0.2815 8.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7782 -103.4052 -119.0378 -1.6039 18.9995 -1.9859

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