GENERAL INFO

Title: 000090535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -883.819343616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9849 3.8400 1.3620 4.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7953 -93.5425 -89.5041 -19.1388 -6.3699 -0.5648

JOB |

Energies

Energy Value Units
SCF Done: -883.819356449 Eh
Zero-point correction 0.298261 Eh
Thermal correction to Energy 0.314822 Eh
Thermal correction to Enthalpy 0.315766 Eh
Thermal correction to Gibbs Free Energy 0.246190 Eh
Sum of electronic and zero-point Energies -883.521096 Eh
Sum of electronic and thermal Energies -883.504534 Eh
Sum of electronic and thermal Enthalpies -883.503590 Eh
Sum of electronic and thermal Free Energies -883.573166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2015 -3.9438 0.3702 4.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2591 -89.7263 -89.4012 -18.2071 1.1432 -1.0493

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