GENERAL INFO

Title: 000104125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1142.39910940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2827 0.9520 3.9041 10.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6672 -107.6303 -114.4288 8.4191 9.9835 7.2407

JOB |

Energies

Energy Value Units
SCF Done: -1142.39911030 Eh
Zero-point correction 0.228246 Eh
Thermal correction to Energy 0.244578 Eh
Thermal correction to Enthalpy 0.245522 Eh
Thermal correction to Gibbs Free Energy 0.183395 Eh
Sum of electronic and zero-point Energies -1142.170864 Eh
Sum of electronic and thermal Energies -1142.154532 Eh
Sum of electronic and thermal Enthalpies -1142.153588 Eh
Sum of electronic and thermal Free Energies -1142.215716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2100 0.6127 4.1373 10.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6525 -108.4478 -114.1928 7.8869 9.0389 7.5343

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