GENERAL INFO

Title: 000286321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NOS
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: -1037.50292536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1235 4.0702 0.1170 5.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9335 -116.6665 -107.0841 -7.6692 8.3350 2.6272

JOB |

Energies

Energy Value Units
SCF Done: -1037.50286986 Eh
Zero-point correction 0.361203 Eh
Thermal correction to Energy 0.380000 Eh
Thermal correction to Enthalpy 0.380944 Eh
Thermal correction to Gibbs Free Energy 0.313789 Eh
Sum of electronic and zero-point Energies -1037.141666 Eh
Sum of electronic and thermal Energies -1037.122870 Eh
Sum of electronic and thermal Enthalpies -1037.121926 Eh
Sum of electronic and thermal Free Energies -1037.189081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4704 -3.7498 0.4705 5.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4263 -116.0097 -108.2965 -10.4225 -5.8497 -1.1683

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