GENERAL INFO

Title: 000257492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O4S
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: -1350.10530165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 8.5377 0.7673 8.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5702 -147.9402 -109.3394 -0.0067 0.0432 -7.2801

JOB |

Energies

Energy Value Units
SCF Done: -1350.10534113 Eh
Zero-point correction 0.281452 Eh
Thermal correction to Energy 0.302979 Eh
Thermal correction to Enthalpy 0.303924 Eh
Thermal correction to Gibbs Free Energy 0.230359 Eh
Sum of electronic and zero-point Energies -1349.823889 Eh
Sum of electronic and thermal Energies -1349.802362 Eh
Sum of electronic and thermal Enthalpies -1349.801418 Eh
Sum of electronic and thermal Free Energies -1349.874982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -8.2574 2.3003 8.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5624 -145.4145 -113.6748 -0.0027 -0.0120 14.7223

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