GENERAL INFO

Title: 000113635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 O 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: -960.186105970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8140 0.8966 -0.5115 3.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4622 -91.7000 -101.2577 8.3653 -11.0815 -0.1510

JOB |

Energies

Energy Value Units
SCF Done: -960.186078429 Eh
Zero-point correction 0.325177 Eh
Thermal correction to Energy 0.343168 Eh
Thermal correction to Enthalpy 0.344112 Eh
Thermal correction to Gibbs Free Energy 0.275962 Eh
Sum of electronic and zero-point Energies -959.860901 Eh
Sum of electronic and thermal Energies -959.842911 Eh
Sum of electronic and thermal Enthalpies -959.841966 Eh
Sum of electronic and thermal Free Energies -959.910117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8280 0.5586 -0.8050 3.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2021 -93.0000 -99.7619 2.7194 -13.7020 -3.8066

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