GENERAL INFO

Title: 000210669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N3O2S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1449.08557862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9039 0.3250 -1.9790 5.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7899 -156.2010 -148.0693 -11.2300 11.8569 -8.5778

JOB |

Energies

Energy Value Units
SCF Done: -1449.08558360 Eh
Zero-point correction 0.391477 Eh
Thermal correction to Energy 0.414476 Eh
Thermal correction to Enthalpy 0.415420 Eh
Thermal correction to Gibbs Free Energy 0.336610 Eh
Sum of electronic and zero-point Energies -1448.694107 Eh
Sum of electronic and thermal Energies -1448.671108 Eh
Sum of electronic and thermal Enthalpies -1448.670163 Eh
Sum of electronic and thermal Free Energies -1448.748974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9251 0.6263 1.8484 5.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4343 -153.9495 -150.5867 12.6551 10.4460 9.1333

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