GENERAL INFO

Title: 000265167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O4S
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: -1407.75701889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4494 -2.1543 0.5927 8.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8178 -158.3727 -139.9441 -0.7424 2.7931 8.7882

JOB |

Energies

Energy Value Units
SCF Done: -1407.75699543 Eh
Zero-point correction 0.340868 Eh
Thermal correction to Energy 0.363883 Eh
Thermal correction to Enthalpy 0.364828 Eh
Thermal correction to Gibbs Free Energy 0.285193 Eh
Sum of electronic and zero-point Energies -1407.416128 Eh
Sum of electronic and thermal Energies -1407.393112 Eh
Sum of electronic and thermal Enthalpies -1407.392168 Eh
Sum of electronic and thermal Free Energies -1407.471802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5248 -1.9255 -0.0574 8.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4650 -160.7127 -137.0623 0.3794 1.6241 -3.8117

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