GENERAL INFO

Title: 000245722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NS
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: -958.730841912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1553 0.0396 -1.7573 2.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3664 -92.5099 -102.7412 2.0608 0.7438 -1.7812

JOB |

Energies

Energy Value Units
SCF Done: -958.730903928 Eh
Zero-point correction 0.291149 Eh
Thermal correction to Energy 0.306382 Eh
Thermal correction to Enthalpy 0.307326 Eh
Thermal correction to Gibbs Free Energy 0.247295 Eh
Sum of electronic and zero-point Energies -958.439755 Eh
Sum of electronic and thermal Energies -958.424522 Eh
Sum of electronic and thermal Enthalpies -958.423578 Eh
Sum of electronic and thermal Free Energies -958.483609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3043 -0.3783 1.5110 2.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4095 -92.6462 -102.5721 -1.1746 -2.7486 1.3809

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