GENERAL INFO

Title: 000255079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156826
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: -963.503342422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7199 1.6767 -1.1866 2.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1506 -106.3566 -101.9523 8.6768 -9.5627 0.0636

JOB |

Energies

Energy Value Units
SCF Done: -963.503345724 Eh
Zero-point correction 0.376043 Eh
Thermal correction to Energy 0.394932 Eh
Thermal correction to Enthalpy 0.395877 Eh
Thermal correction to Gibbs Free Energy 0.328123 Eh
Sum of electronic and zero-point Energies -963.127303 Eh
Sum of electronic and thermal Energies -963.108413 Eh
Sum of electronic and thermal Enthalpies -963.107469 Eh
Sum of electronic and thermal Free Energies -963.175222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6698 -2.0922 0.1130 2.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9758 -105.4219 -103.0462 -11.4816 3.5539 -1.8509

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