GENERAL INFO

Title: 000299034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NOS
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: -1033.88248349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1443 -2.9438 -0.4303 3.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5731 -111.6727 -100.2882 -9.8526 -0.7271 0.1144

JOB |

Energies

Energy Value Units
SCF Done: -1033.88247944 Eh
Zero-point correction 0.291177 Eh
Thermal correction to Energy 0.309405 Eh
Thermal correction to Enthalpy 0.310349 Eh
Thermal correction to Gibbs Free Energy 0.242815 Eh
Sum of electronic and zero-point Energies -1033.591302 Eh
Sum of electronic and thermal Energies -1033.573074 Eh
Sum of electronic and thermal Enthalpies -1033.572130 Eh
Sum of electronic and thermal Free Energies -1033.639665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0703 -2.7696 1.1600 3.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4637 -107.0940 -103.5664 -9.3440 4.1090 4.8671

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