GENERAL INFO

Title: 000004911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1259.16141125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2085 0.9674 5.4454 5.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3003 -120.6506 -134.5737 -11.2653 9.3545 4.0883

JOB |

Energies

Energy Value Units
SCF Done: -1259.16141687 Eh
Zero-point correction 0.301571 Eh
Thermal correction to Energy 0.322116 Eh
Thermal correction to Enthalpy 0.323060 Eh
Thermal correction to Gibbs Free Energy 0.250866 Eh
Sum of electronic and zero-point Energies -1258.859846 Eh
Sum of electronic and thermal Energies -1258.839301 Eh
Sum of electronic and thermal Enthalpies -1258.838357 Eh
Sum of electronic and thermal Free Energies -1258.910551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1807 -0.1072 -5.5354 5.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9241 -122.1735 -132.4864 12.5776 -6.4344 5.9495

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