GENERAL INFO

Title: 000131546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 2 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: -1029.27243157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8392 -2.8848 0.2311 3.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2798 -85.4609 -102.6939 16.4655 0.1573 -1.5306

JOB |

Energies

Energy Value Units
SCF Done: -1029.27244365 Eh
Zero-point correction 0.215853 Eh
Thermal correction to Energy 0.232059 Eh
Thermal correction to Enthalpy 0.233003 Eh
Thermal correction to Gibbs Free Energy 0.170216 Eh
Sum of electronic and zero-point Energies -1029.056591 Eh
Sum of electronic and thermal Energies -1029.040385 Eh
Sum of electronic and thermal Enthalpies -1029.039441 Eh
Sum of electronic and thermal Free Energies -1029.102228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2215 3.1001 -0.8109 3.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5654 -90.9783 -101.4414 -10.9110 3.7430 -4.1974

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