GENERAL INFO

Title: 000198772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -1103.19555567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6196 -1.2870 0.5403 1.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3932 -96.3233 -99.8964 4.1761 2.3253 0.6397

JOB |

Energies

Energy Value Units
SCF Done: -1103.19558005 Eh
Zero-point correction 0.200198 Eh
Thermal correction to Energy 0.215298 Eh
Thermal correction to Enthalpy 0.216242 Eh
Thermal correction to Gibbs Free Energy 0.156546 Eh
Sum of electronic and zero-point Energies -1102.995382 Eh
Sum of electronic and thermal Energies -1102.980282 Eh
Sum of electronic and thermal Enthalpies -1102.979338 Eh
Sum of electronic and thermal Free Energies -1103.039034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5518 1.3045 0.5709 1.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6978 -95.3441 -100.1752 4.2677 -2.2831 -0.6815

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