GENERAL INFO

Title: 000066118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -962.321236348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7665 -3.7523 1.8534 4.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2944 -107.4802 -103.3001 -23.2281 11.0894 1.5640

JOB |

Energies

Energy Value Units
SCF Done: -962.321220137 Eh
Zero-point correction 0.354388 Eh
Thermal correction to Energy 0.374454 Eh
Thermal correction to Enthalpy 0.375398 Eh
Thermal correction to Gibbs Free Energy 0.299945 Eh
Sum of electronic and zero-point Energies -961.966832 Eh
Sum of electronic and thermal Energies -961.946766 Eh
Sum of electronic and thermal Enthalpies -961.945822 Eh
Sum of electronic and thermal Free Energies -962.021275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9566 -4.0825 0.3805 4.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0431 -104.0140 -102.6491 -23.8980 1.5878 -1.1833

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