GENERAL INFO

Title: 000112663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1189.85561981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9236 1.0715 0.8701 1.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3839 -97.7199 -133.1692 -12.6874 -6.4973 -3.0145

JOB |

Energies

Energy Value Units
SCF Done: -1189.85552284 Eh
Zero-point correction 0.379782 Eh
Thermal correction to Energy 0.400038 Eh
Thermal correction to Enthalpy 0.400982 Eh
Thermal correction to Gibbs Free Energy 0.331818 Eh
Sum of electronic and zero-point Energies -1189.475741 Eh
Sum of electronic and thermal Energies -1189.455485 Eh
Sum of electronic and thermal Enthalpies -1189.454541 Eh
Sum of electronic and thermal Free Energies -1189.523705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4438 1.0487 -0.4037 1.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6553 -99.3828 -134.1152 -7.4889 -3.6864 1.1157

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