GENERAL INFO

Title: 000259081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NS
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: -845.752778015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1341 -1.1767 0.1824 2.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1441 -85.0800 -82.6973 -5.6337 -1.0370 -1.2382

JOB |

Energies

Energy Value Units
SCF Done: -845.752817199 Eh
Zero-point correction 0.295125 Eh
Thermal correction to Energy 0.309771 Eh
Thermal correction to Enthalpy 0.310715 Eh
Thermal correction to Gibbs Free Energy 0.252455 Eh
Sum of electronic and zero-point Energies -845.457692 Eh
Sum of electronic and thermal Energies -845.443046 Eh
Sum of electronic and thermal Enthalpies -845.442102 Eh
Sum of electronic and thermal Free Energies -845.500362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0601 1.2731 -0.3291 2.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4956 -85.7106 -82.4751 5.2311 0.4367 -0.9333

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