GENERAL INFO

Title: 000259080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160524
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: -963.505745901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2829 -1.9891 -0.5757 2.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9245 -104.5424 -101.4144 7.9190 -0.1521 -0.7105

JOB |

Energies

Energy Value Units
SCF Done: -963.505614935 Eh
Zero-point correction 0.378773 Eh
Thermal correction to Energy 0.397585 Eh
Thermal correction to Enthalpy 0.398529 Eh
Thermal correction to Gibbs Free Energy 0.329349 Eh
Sum of electronic and zero-point Energies -963.126842 Eh
Sum of electronic and thermal Energies -963.108030 Eh
Sum of electronic and thermal Enthalpies -963.107086 Eh
Sum of electronic and thermal Free Energies -963.176266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1096 -2.0526 -0.7002 2.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4013 -104.9069 -101.4752 7.7714 0.2426 -0.8909

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