GENERAL INFO

Title: 000296840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O5S
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: -1426.42312791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8656 4.0789 1.0842 7.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6455 -137.9440 -139.4968 -29.3628 11.0356 3.6610

JOB |

Energies

Energy Value Units
SCF Done: -1426.42309483 Eh
Zero-point correction 0.302896 Eh
Thermal correction to Energy 0.327246 Eh
Thermal correction to Enthalpy 0.328190 Eh
Thermal correction to Gibbs Free Energy 0.245884 Eh
Sum of electronic and zero-point Energies -1426.120199 Eh
Sum of electronic and thermal Energies -1426.095849 Eh
Sum of electronic and thermal Enthalpies -1426.094905 Eh
Sum of electronic and thermal Free Energies -1426.177210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9575 3.7105 1.7191 7.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0265 -135.9480 -138.3820 -29.2056 7.4310 2.2466

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