GENERAL INFO

Title: 000111601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 N 2 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: -1018.79011449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9283 -0.4704 0.7876 1.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8021 -103.5466 -112.0543 -8.8522 1.2208 -1.0358

JOB |

Energies

Energy Value Units
SCF Done: -1018.79012308 Eh
Zero-point correction 0.391668 Eh
Thermal correction to Energy 0.413744 Eh
Thermal correction to Enthalpy 0.414688 Eh
Thermal correction to Gibbs Free Energy 0.335629 Eh
Sum of electronic and zero-point Energies -1018.398455 Eh
Sum of electronic and thermal Energies -1018.376380 Eh
Sum of electronic and thermal Enthalpies -1018.375435 Eh
Sum of electronic and thermal Free Energies -1018.454494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7856 0.6931 0.7782 1.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7405 -108.0130 -111.8934 -8.5896 -1.2920 0.5912

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