GENERAL INFO

Title: 000104513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -804.126795274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7007 -0.6511 0.6804 1.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0465 -76.9986 -76.4854 -0.4737 -2.4185 0.4416

JOB |

Energies

Energy Value Units
SCF Done: -804.126812643 Eh
Zero-point correction 0.218628 Eh
Thermal correction to Energy 0.231379 Eh
Thermal correction to Enthalpy 0.232323 Eh
Thermal correction to Gibbs Free Energy 0.178829 Eh
Sum of electronic and zero-point Energies -803.908185 Eh
Sum of electronic and thermal Energies -803.895434 Eh
Sum of electronic and thermal Enthalpies -803.894490 Eh
Sum of electronic and thermal Free Energies -803.947984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6988 -0.7998 0.5011 1.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9868 -77.3552 -76.3916 0.1546 -2.3200 0.3365

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