GENERAL INFO

Title: 000210284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1 O 3 S 2
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: -1626.01129974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3188 -1.1627 0.6933 5.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3107 -145.2956 -135.0006 -8.6692 10.2294 1.3424

JOB |

Energies

Energy Value Units
SCF Done: -1626.01116552 Eh
Zero-point correction 0.415577 Eh
Thermal correction to Energy 0.440562 Eh
Thermal correction to Enthalpy 0.441506 Eh
Thermal correction to Gibbs Free Energy 0.354532 Eh
Sum of electronic and zero-point Energies -1625.595588 Eh
Sum of electronic and thermal Energies -1625.570604 Eh
Sum of electronic and thermal Enthalpies -1625.569659 Eh
Sum of electronic and thermal Free Energies -1625.656634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3130 -0.7611 1.1470 5.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0756 -142.1312 -138.2482 -2.9240 12.1970 5.0711

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