GENERAL INFO

Title: 000065881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1373.90245686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2982 -1.2671 -2.5989 2.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6380 -148.5649 -155.9978 4.1821 5.9311 2.4628

JOB |

Energies

Energy Value Units
SCF Done: -1373.90246800 Eh
Zero-point correction 0.381713 Eh
Thermal correction to Energy 0.405306 Eh
Thermal correction to Enthalpy 0.406250 Eh
Thermal correction to Gibbs Free Energy 0.327393 Eh
Sum of electronic and zero-point Energies -1373.520755 Eh
Sum of electronic and thermal Energies -1373.497162 Eh
Sum of electronic and thermal Enthalpies -1373.496218 Eh
Sum of electronic and thermal Free Energies -1373.575075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4201 1.9672 -2.0981 2.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3125 -146.9825 -156.5796 7.1895 0.1065 0.4032

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