GENERAL INFO

Title: 000064763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 3 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: -1410.39389253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7952 -0.8587 -1.1277 5.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7355 -137.4125 -151.4210 1.3998 -6.0992 7.2512

JOB |

Energies

Energy Value Units
SCF Done: -1410.39393322 Eh
Zero-point correction 0.386650 Eh
Thermal correction to Energy 0.412615 Eh
Thermal correction to Enthalpy 0.413559 Eh
Thermal correction to Gibbs Free Energy 0.329416 Eh
Sum of electronic and zero-point Energies -1410.007283 Eh
Sum of electronic and thermal Energies -1409.981318 Eh
Sum of electronic and thermal Enthalpies -1409.980374 Eh
Sum of electronic and thermal Free Energies -1410.064517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8879 -0.1865 -1.0352 4.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6834 -149.2825 -139.5930 4.7929 4.2005 -8.9796

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