GENERAL INFO

Title: 000217534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133706
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: -963.502485936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6488 -0.4707 0.5504 2.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4061 -103.0666 -103.9868 -2.0550 -2.9643 -0.5351

JOB |

Energies

Energy Value Units
SCF Done: -963.502417184 Eh
Zero-point correction 0.376555 Eh
Thermal correction to Energy 0.395428 Eh
Thermal correction to Enthalpy 0.396372 Eh
Thermal correction to Gibbs Free Energy 0.324940 Eh
Sum of electronic and zero-point Energies -963.125863 Eh
Sum of electronic and thermal Energies -963.106989 Eh
Sum of electronic and thermal Enthalpies -963.106045 Eh
Sum of electronic and thermal Free Energies -963.177477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5549 -0.8540 0.5350 2.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4550 -103.0727 -103.9788 0.8694 -2.7391 -0.0360

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