GENERAL INFO

Title: 000225112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O2S
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: -1241.47064773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2972 6.2689 -0.1488 7.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2308 -139.8294 -126.3655 -7.9482 2.5139 0.1393

JOB |

Energies

Energy Value Units
SCF Done: -1241.47060395 Eh
Zero-point correction 0.349429 Eh
Thermal correction to Energy 0.369046 Eh
Thermal correction to Enthalpy 0.369991 Eh
Thermal correction to Gibbs Free Energy 0.300891 Eh
Sum of electronic and zero-point Energies -1241.121175 Eh
Sum of electronic and thermal Energies -1241.101558 Eh
Sum of electronic and thermal Enthalpies -1241.100613 Eh
Sum of electronic and thermal Free Energies -1241.169713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2895 6.1726 -1.1359 7.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7651 -138.6049 -126.9732 -8.1780 3.1885 2.6753

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