GENERAL INFO

Title: 000050132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -999.546857716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.2609 -0.0851 -1.8237 18.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
22.2536 -91.6328 -102.4473 0.2255 -3.9354 -0.4372

JOB |

Energies

Energy Value Units
SCF Done: -999.546744322 Eh
Zero-point correction 0.351658 Eh
Thermal correction to Energy 0.369092 Eh
Thermal correction to Enthalpy 0.370036 Eh
Thermal correction to Gibbs Free Energy 0.303006 Eh
Sum of electronic and zero-point Energies -999.195086 Eh
Sum of electronic and thermal Energies -999.177652 Eh
Sum of electronic and thermal Enthalpies -999.176708 Eh
Sum of electronic and thermal Free Energies -999.243738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.2770 -0.1730 1.8146 19.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
30.1764 -91.6965 -102.3704 -0.5279 3.5595 0.9336

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