GENERAL INFO

Title: 000210760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NS
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: -1037.20935465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6454 -0.4458 -0.5754 0.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3589 -112.5851 -106.8204 -2.0337 -3.1005 1.1465

JOB |

Energies

Energy Value Units
SCF Done: -1037.20945176 Eh
Zero-point correction 0.349543 Eh
Thermal correction to Energy 0.365449 Eh
Thermal correction to Enthalpy 0.366393 Eh
Thermal correction to Gibbs Free Energy 0.306300 Eh
Sum of electronic and zero-point Energies -1036.859909 Eh
Sum of electronic and thermal Energies -1036.844003 Eh
Sum of electronic and thermal Enthalpies -1036.843059 Eh
Sum of electronic and thermal Free Energies -1036.903152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8063 -0.1933 0.5080 0.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3828 -111.5840 -106.4209 0.4089 -1.5112 -2.2251

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