GENERAL INFO

Title: 000079924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 N 1 S 1
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: -846.935052321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6175 1.4400 -0.2790 1.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5122 -92.3383 -84.9790 2.7457 -0.3755 5.6857

JOB |

Energies

Energy Value Units
SCF Done: -846.934997142 Eh
Zero-point correction 0.311315 Eh
Thermal correction to Energy 0.328286 Eh
Thermal correction to Enthalpy 0.329230 Eh
Thermal correction to Gibbs Free Energy 0.265745 Eh
Sum of electronic and zero-point Energies -846.623682 Eh
Sum of electronic and thermal Energies -846.606711 Eh
Sum of electronic and thermal Enthalpies -846.605767 Eh
Sum of electronic and thermal Free Energies -846.669252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5285 -0.2946 0.3299 1.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7196 -85.4862 -85.6461 1.5867 -5.7665 -0.8711

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