GENERAL INFO

Title: 000033321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1205.74046517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3085 -2.2009 -1.3200 2.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0951 -124.9128 -129.3846 -1.3479 -9.0300 -6.8982

JOB |

Energies

Energy Value Units
SCF Done: -1205.74049821 Eh
Zero-point correction 0.370316 Eh
Thermal correction to Energy 0.392148 Eh
Thermal correction to Enthalpy 0.393093 Eh
Thermal correction to Gibbs Free Energy 0.319147 Eh
Sum of electronic and zero-point Energies -1205.370182 Eh
Sum of electronic and thermal Energies -1205.348350 Eh
Sum of electronic and thermal Enthalpies -1205.347406 Eh
Sum of electronic and thermal Free Energies -1205.421351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4363 -2.3146 -0.9355 2.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2807 -126.5496 -129.7714 -1.5219 -7.5369 -7.8008

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