GENERAL INFO

Title: 000071274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 O 3 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: -1408.83598375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3688 -0.9185 2.2426 3.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8669 -133.4963 -145.2180 -9.4850 -3.3920 9.2284

JOB |

Energies

Energy Value Units
SCF Done: -1408.83591785 Eh
Zero-point correction 0.350432 Eh
Thermal correction to Energy 0.372930 Eh
Thermal correction to Enthalpy 0.373874 Eh
Thermal correction to Gibbs Free Energy 0.296771 Eh
Sum of electronic and zero-point Energies -1408.485486 Eh
Sum of electronic and thermal Energies -1408.462988 Eh
Sum of electronic and thermal Enthalpies -1408.462043 Eh
Sum of electronic and thermal Free Energies -1408.539147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3187 -0.3812 -2.4422 3.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4428 -141.6849 -146.8262 9.3336 5.9706 5.6506

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