GENERAL INFO

Title: 000108307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1503.92379097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5840 -2.0905 -0.9314 3.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3216 -115.8527 -150.8890 15.0324 3.0454 -3.6242

JOB |

Energies

Energy Value Units
SCF Done: -1503.92379409 Eh
Zero-point correction 0.340105 Eh
Thermal correction to Energy 0.363832 Eh
Thermal correction to Enthalpy 0.364777 Eh
Thermal correction to Gibbs Free Energy 0.283747 Eh
Sum of electronic and zero-point Energies -1503.583689 Eh
Sum of electronic and thermal Energies -1503.559962 Eh
Sum of electronic and thermal Enthalpies -1503.559018 Eh
Sum of electronic and thermal Free Energies -1503.640047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4647 -2.5577 -0.0296 4.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1365 -118.4289 -151.1176 2.9392 -4.5374 3.3372

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