GENERAL INFO

Title: 000053728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 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: -1241.35885928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8671 1.1858 -4.5450 5.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7625 -126.1774 -132.0087 -14.6194 13.2081 -0.2051

JOB |

Energies

Energy Value Units
SCF Done: -1241.35885631 Eh
Zero-point correction 0.330945 Eh
Thermal correction to Energy 0.352038 Eh
Thermal correction to Enthalpy 0.352982 Eh
Thermal correction to Gibbs Free Energy 0.277775 Eh
Sum of electronic and zero-point Energies -1241.027911 Eh
Sum of electronic and thermal Energies -1241.006818 Eh
Sum of electronic and thermal Enthalpies -1241.005874 Eh
Sum of electronic and thermal Free Energies -1241.081081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1197 0.8837 4.5030 5.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5093 -124.3784 -133.6412 14.3014 13.4004 1.0393

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