GENERAL INFO

Title: 000264177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19NS
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: -768.430910067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0999 0.7733 -1.2833 2.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7939 -72.0302 -71.6278 -4.1009 2.4345 -1.0889

JOB |

Energies

Energy Value Units
SCF Done: -768.430894029 Eh
Zero-point correction 0.256425 Eh
Thermal correction to Energy 0.270649 Eh
Thermal correction to Enthalpy 0.271593 Eh
Thermal correction to Gibbs Free Energy 0.213743 Eh
Sum of electronic and zero-point Energies -768.174469 Eh
Sum of electronic and thermal Energies -768.160245 Eh
Sum of electronic and thermal Enthalpies -768.159301 Eh
Sum of electronic and thermal Free Energies -768.217151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1284 -0.7810 1.2312 2.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0694 -71.6494 -71.8458 3.3834 -1.6464 -1.1687

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