GENERAL INFO

Title: 000248108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NOS
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: -960.188647748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3004 -1.1422 -0.2417 4.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9866 -91.7520 -94.5872 4.3817 7.1370 4.9272

JOB |

Energies

Energy Value Units
SCF Done: -960.188609685 Eh
Zero-point correction 0.324832 Eh
Thermal correction to Energy 0.343783 Eh
Thermal correction to Enthalpy 0.344727 Eh
Thermal correction to Gibbs Free Energy 0.273683 Eh
Sum of electronic and zero-point Energies -959.863778 Eh
Sum of electronic and thermal Energies -959.844827 Eh
Sum of electronic and thermal Enthalpies -959.843883 Eh
Sum of electronic and thermal Free Energies -959.914927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2481 -1.1143 -0.7533 4.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9912 -88.9869 -98.0044 -9.4988 1.0580 1.4650

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