GENERAL INFO

Title: 000282650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO2S
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: -1104.16720768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0932 -1.1844 -1.0692 6.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6232 -101.9033 -102.4763 -8.3234 -0.9250 -3.6684

JOB |

Energies

Energy Value Units
SCF Done: -1104.16721059 Eh
Zero-point correction 0.207605 Eh
Thermal correction to Energy 0.222836 Eh
Thermal correction to Enthalpy 0.223780 Eh
Thermal correction to Gibbs Free Energy 0.163747 Eh
Sum of electronic and zero-point Energies -1103.959606 Eh
Sum of electronic and thermal Energies -1103.944374 Eh
Sum of electronic and thermal Enthalpies -1103.943430 Eh
Sum of electronic and thermal Free Energies -1104.003463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8969 1.1837 1.8706 6.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2067 -101.0497 -106.2877 9.1889 5.1411 -3.2306

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