GENERAL INFO

Title: 000039900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 N 2 O 2 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: -1605.18422436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8216 0.6253 -1.5845 3.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7177 -133.7950 -142.1348 15.4531 0.9969 1.6761

JOB |

Energies

Energy Value Units
SCF Done: -1605.18421047 Eh
Zero-point correction 0.407420 Eh
Thermal correction to Energy 0.432668 Eh
Thermal correction to Enthalpy 0.433612 Eh
Thermal correction to Gibbs Free Energy 0.349059 Eh
Sum of electronic and zero-point Energies -1604.776790 Eh
Sum of electronic and thermal Energies -1604.751543 Eh
Sum of electronic and thermal Enthalpies -1604.750598 Eh
Sum of electronic and thermal Free Energies -1604.835151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8425 -0.1212 1.6628 3.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5178 -135.6247 -141.8270 -15.2829 2.3679 0.1030

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