GENERAL INFO

Title: 000217530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H27NS
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: -963.495900629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3429 -1.2073 -0.0529 1.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7025 -103.9746 -103.6384 10.1702 6.0936 -0.8762

JOB |

Energies

Energy Value Units
SCF Done: -963.495901595 Eh
Zero-point correction 0.376571 Eh
Thermal correction to Energy 0.395159 Eh
Thermal correction to Enthalpy 0.396103 Eh
Thermal correction to Gibbs Free Energy 0.325860 Eh
Sum of electronic and zero-point Energies -963.119331 Eh
Sum of electronic and thermal Energies -963.100743 Eh
Sum of electronic and thermal Enthalpies -963.099798 Eh
Sum of electronic and thermal Free Energies -963.170042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3490 -1.2002 0.0585 1.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1017 -103.8115 -103.6012 -9.2376 6.0717 0.7891

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