GENERAL INFO

Title: 000217444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NOS
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: -1035.04469414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0613 -2.0041 2.8010 4.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8528 -102.4049 -104.3675 4.1777 6.6216 -5.3757

JOB |

Energies

Energy Value Units
SCF Done: -1035.04469741 Eh
Zero-point correction 0.312810 Eh
Thermal correction to Energy 0.331472 Eh
Thermal correction to Enthalpy 0.332417 Eh
Thermal correction to Gibbs Free Energy 0.261649 Eh
Sum of electronic and zero-point Energies -1034.731887 Eh
Sum of electronic and thermal Energies -1034.713225 Eh
Sum of electronic and thermal Enthalpies -1034.712281 Eh
Sum of electronic and thermal Free Energies -1034.783049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1091 -0.6139 -3.3598 4.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1893 -106.8880 -99.6973 -6.6792 1.4033 3.5909

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