GENERAL INFO

Title: 000089493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1 O 3 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: -1109.29163663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2148 -2.2846 4.0106 4.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4484 -112.2471 -108.2243 6.9553 -6.9275 -7.7257

JOB |

Energies

Energy Value Units
SCF Done: -1109.29167534 Eh
Zero-point correction 0.310744 Eh
Thermal correction to Energy 0.330918 Eh
Thermal correction to Enthalpy 0.331862 Eh
Thermal correction to Gibbs Free Energy 0.258909 Eh
Sum of electronic and zero-point Energies -1108.980931 Eh
Sum of electronic and thermal Energies -1108.960757 Eh
Sum of electronic and thermal Enthalpies -1108.959813 Eh
Sum of electronic and thermal Free Energies -1109.032766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2271 -2.4643 -3.8991 4.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6911 -109.8157 -109.4670 -7.1940 -6.6233 8.9387

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