GENERAL INFO

Title: 000154690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1036.04151089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9408 3.9661 1.9179 4.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2307 -116.1483 -108.1931 27.6863 10.6388 0.4405

JOB |

Energies

Energy Value Units
SCF Done: -1036.04145565 Eh
Zero-point correction 0.322724 Eh
Thermal correction to Energy 0.340865 Eh
Thermal correction to Enthalpy 0.341809 Eh
Thermal correction to Gibbs Free Energy 0.270790 Eh
Sum of electronic and zero-point Energies -1035.718732 Eh
Sum of electronic and thermal Energies -1035.700591 Eh
Sum of electronic and thermal Enthalpies -1035.699647 Eh
Sum of electronic and thermal Free Energies -1035.770666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1679 -4.3385 0.3284 4.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0135 -110.3313 -109.4994 26.4594 1.0074 -4.1125

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