GENERAL INFO

Title: 000195219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -1091.33220822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3977 -0.1423 0.1754 0.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6216 -112.2518 -117.5322 8.5289 1.3281 6.4495

JOB |

Energies

Energy Value Units
SCF Done: -1091.33216779 Eh
Zero-point correction 0.339599 Eh
Thermal correction to Energy 0.358358 Eh
Thermal correction to Enthalpy 0.359303 Eh
Thermal correction to Gibbs Free Energy 0.286763 Eh
Sum of electronic and zero-point Energies -1090.992569 Eh
Sum of electronic and thermal Energies -1090.973809 Eh
Sum of electronic and thermal Enthalpies -1090.972865 Eh
Sum of electronic and thermal Free Energies -1091.045404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3989 -0.0963 -0.2015 0.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8368 -109.4218 -120.3491 -8.5428 -0.5995 -4.4948

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