GENERAL INFO

Title: 000292706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO2S
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: -1067.37375557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0174 -4.0352 0.0317 4.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2779 -109.7897 -101.4053 8.2834 -2.4728 3.3373

JOB |

Energies

Energy Value Units
SCF Done: -1067.37359942 Eh
Zero-point correction 0.227543 Eh
Thermal correction to Energy 0.241998 Eh
Thermal correction to Enthalpy 0.242942 Eh
Thermal correction to Gibbs Free Energy 0.183722 Eh
Sum of electronic and zero-point Energies -1067.146056 Eh
Sum of electronic and thermal Energies -1067.131602 Eh
Sum of electronic and thermal Enthalpies -1067.130658 Eh
Sum of electronic and thermal Free Energies -1067.189877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0570 -3.5071 -1.9937 4.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7647 -109.3528 -101.0248 9.4789 2.1599 -2.1627

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