GENERAL INFO

Title: 000121793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 38 N 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1536.39723783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0443 -3.1783 0.6985 3.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
96.1999 -120.3021 -118.9657 0.5726 -0.5307 0.5643

JOB |

Energies

Energy Value Units
SCF Done: -1536.39715994 Eh
Zero-point correction 0.528846 Eh
Thermal correction to Energy 0.556606 Eh
Thermal correction to Enthalpy 0.557550 Eh
Thermal correction to Gibbs Free Energy 0.467925 Eh
Sum of electronic and zero-point Energies -1535.868314 Eh
Sum of electronic and thermal Energies -1535.840554 Eh
Sum of electronic and thermal Enthalpies -1535.839610 Eh
Sum of electronic and thermal Free Energies -1535.929235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0234 0.0048 -2.9955 2.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
96.2051 -118.7725 -120.6646 -0.1931 -0.0163 -0.0612

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