GENERAL INFO

Title: 000194686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 3 S 1
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: -1181.80717669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2458 -2.5886 -0.9765 3.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7310 -123.3973 -102.8544 6.7947 3.9185 4.3189

JOB |

Energies

Energy Value Units
SCF Done: -1181.80712288 Eh
Zero-point correction 0.256140 Eh
Thermal correction to Energy 0.273499 Eh
Thermal correction to Enthalpy 0.274443 Eh
Thermal correction to Gibbs Free Energy 0.208964 Eh
Sum of electronic and zero-point Energies -1181.550983 Eh
Sum of electronic and thermal Energies -1181.533624 Eh
Sum of electronic and thermal Enthalpies -1181.532680 Eh
Sum of electronic and thermal Free Energies -1181.598158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4319 2.4827 -0.9946 3.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4089 -122.1803 -103.4933 6.5876 -3.7881 -4.8172

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