GENERAL INFO

Title: 000100202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 4 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: -1218.71229229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0661 4.9684 4.8447 6.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7796 -106.5554 -113.0744 -0.0292 11.3998 -7.3001

JOB |

Energies

Energy Value Units
SCF Done: -1218.71228167 Eh
Zero-point correction 0.252524 Eh
Thermal correction to Energy 0.271028 Eh
Thermal correction to Enthalpy 0.271972 Eh
Thermal correction to Gibbs Free Energy 0.205137 Eh
Sum of electronic and zero-point Energies -1218.459757 Eh
Sum of electronic and thermal Energies -1218.441254 Eh
Sum of electronic and thermal Enthalpies -1218.440310 Eh
Sum of electronic and thermal Free Energies -1218.507145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2714 6.0613 -3.3688 6.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6890 -110.4942 -105.0588 -5.1544 7.1336 6.9051

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