GENERAL INFO

Title: 000208015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1105.63130893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4322 -3.3804 -1.2201 3.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6423 -91.4033 -104.9575 -0.2920 -11.3480 0.0577

JOB |

Energies

Energy Value Units
SCF Done: -1105.63126587 Eh
Zero-point correction 0.245362 Eh
Thermal correction to Energy 0.262202 Eh
Thermal correction to Enthalpy 0.263146 Eh
Thermal correction to Gibbs Free Energy 0.199628 Eh
Sum of electronic and zero-point Energies -1105.385904 Eh
Sum of electronic and thermal Energies -1105.369064 Eh
Sum of electronic and thermal Enthalpies -1105.368120 Eh
Sum of electronic and thermal Free Energies -1105.431638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7064 3.2835 -1.1273 3.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5534 -90.5666 -103.8772 -0.4022 11.7979 0.4362

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