GENERAL INFO

Title: 000028849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1297.38130110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3527 -0.4380 -1.6819 5.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0754 -119.7714 -118.0457 9.8382 3.3276 -6.9779

JOB |

Energies

Energy Value Units
SCF Done: -1297.38130218 Eh
Zero-point correction 0.307545 Eh
Thermal correction to Energy 0.329932 Eh
Thermal correction to Enthalpy 0.330876 Eh
Thermal correction to Gibbs Free Energy 0.253365 Eh
Sum of electronic and zero-point Energies -1297.073757 Eh
Sum of electronic and thermal Energies -1297.051370 Eh
Sum of electronic and thermal Enthalpies -1297.050426 Eh
Sum of electronic and thermal Free Energies -1297.127937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0630 2.1459 -1.1932 5.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1555 -111.3357 -124.8922 -1.0997 8.1830 2.0428

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