GENERAL INFO

Title: 000101992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 7 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: -1444.19761808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7592 0.3689 -4.1275 4.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4514 -145.9143 -131.4939 17.8330 -10.3941 1.2795

JOB |

Energies

Energy Value Units
SCF Done: -1444.19761919 Eh
Zero-point correction 0.267387 Eh
Thermal correction to Energy 0.287941 Eh
Thermal correction to Enthalpy 0.288885 Eh
Thermal correction to Gibbs Free Energy 0.217286 Eh
Sum of electronic and zero-point Energies -1443.930232 Eh
Sum of electronic and thermal Energies -1443.909678 Eh
Sum of electronic and thermal Enthalpies -1443.908734 Eh
Sum of electronic and thermal Free Energies -1443.980333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0206 1.5637 3.7762 4.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6083 -134.2595 -132.5364 -21.9210 -2.7789 4.1730

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