GENERAL INFO

Title: 000050367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 3 O 1 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: -1259.81600994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1560 2.2948 -1.4437 2.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2631 -139.5708 -126.7057 5.7331 -0.8028 -1.8678

JOB |

Energies

Energy Value Units
SCF Done: -1259.81611879 Eh
Zero-point correction 0.363067 Eh
Thermal correction to Energy 0.385421 Eh
Thermal correction to Enthalpy 0.386366 Eh
Thermal correction to Gibbs Free Energy 0.311841 Eh
Sum of electronic and zero-point Energies -1259.453052 Eh
Sum of electronic and thermal Energies -1259.430697 Eh
Sum of electronic and thermal Enthalpies -1259.429753 Eh
Sum of electronic and thermal Free Energies -1259.504278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2417 -2.1206 -1.6804 2.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7217 -140.0042 -126.5719 6.5337 1.7893 0.2746

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