GENERAL INFO

Title: 000193106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 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: -1197.83187543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0425 -4.0229 -0.0668 4.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7394 -110.7969 -115.2041 -0.9365 0.8932 -0.3937

JOB |

Energies

Energy Value Units
SCF Done: -1197.83187180 Eh
Zero-point correction 0.244674 Eh
Thermal correction to Energy 0.263004 Eh
Thermal correction to Enthalpy 0.263948 Eh
Thermal correction to Gibbs Free Energy 0.194338 Eh
Sum of electronic and zero-point Energies -1197.587198 Eh
Sum of electronic and thermal Energies -1197.568868 Eh
Sum of electronic and thermal Enthalpies -1197.567924 Eh
Sum of electronic and thermal Free Energies -1197.637534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0802 -4.0229 0.0074 4.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6931 -112.0902 -115.2101 0.8803 0.0346 0.0287

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