GENERAL INFO

Title: 000079992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -925.442086359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3716 -1.0044 0.5480 1.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8022 -99.2336 -98.0267 11.5961 -0.5872 -1.2051

JOB |

Energies

Energy Value Units
SCF Done: -925.442087773 Eh
Zero-point correction 0.368983 Eh
Thermal correction to Energy 0.388854 Eh
Thermal correction to Enthalpy 0.389798 Eh
Thermal correction to Gibbs Free Energy 0.317335 Eh
Sum of electronic and zero-point Energies -925.073105 Eh
Sum of electronic and thermal Energies -925.053234 Eh
Sum of electronic and thermal Enthalpies -925.052290 Eh
Sum of electronic and thermal Free Energies -925.124752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3734 0.9988 0.5539 1.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3107 -99.1532 -98.0425 10.9716 0.3617 1.1625

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