GENERAL INFO

Title: 000184968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1028.51785200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2884 1.3049 1.8710 2.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8018 -63.4454 -92.9950 0.3419 5.9506 1.7238

JOB |

Energies

Energy Value Units
SCF Done: -1028.51780458 Eh
Zero-point correction 0.209200 Eh
Thermal correction to Energy 0.223825 Eh
Thermal correction to Enthalpy 0.224769 Eh
Thermal correction to Gibbs Free Energy 0.165703 Eh
Sum of electronic and zero-point Energies -1028.308605 Eh
Sum of electronic and thermal Energies -1028.293979 Eh
Sum of electronic and thermal Enthalpies -1028.293035 Eh
Sum of electronic and thermal Free Energies -1028.352102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0377 0.2816 2.0721 2.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8695 -63.9035 -92.6602 1.3548 5.1790 3.7103

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