GENERAL INFO

Title: 000269719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24N2S2
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: -1338.25091252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4429 -1.4558 -2.4895 2.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2413 -110.2253 -108.1730 11.5350 -5.0130 0.0220

JOB |

Energies

Energy Value Units
SCF Done: -1338.25084169 Eh
Zero-point correction 0.338979 Eh
Thermal correction to Energy 0.357357 Eh
Thermal correction to Enthalpy 0.358301 Eh
Thermal correction to Gibbs Free Energy 0.291333 Eh
Sum of electronic and zero-point Energies -1337.911863 Eh
Sum of electronic and thermal Energies -1337.893485 Eh
Sum of electronic and thermal Enthalpies -1337.892541 Eh
Sum of electronic and thermal Free Energies -1337.959509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4143 1.2833 2.5867 2.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1444 -108.7232 -108.0295 -11.6643 3.8428 -0.8791

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