GENERAL INFO

Title: 000234542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2S
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: -937.901705917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1841 0.2843 -0.6493 2.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8217 -94.6829 -95.3048 -1.4407 6.4038 0.4584

JOB |

Energies

Energy Value Units
SCF Done: -937.901763922 Eh
Zero-point correction 0.293468 Eh
Thermal correction to Energy 0.309169 Eh
Thermal correction to Enthalpy 0.310113 Eh
Thermal correction to Gibbs Free Energy 0.250835 Eh
Sum of electronic and zero-point Energies -937.608296 Eh
Sum of electronic and thermal Energies -937.592595 Eh
Sum of electronic and thermal Enthalpies -937.591650 Eh
Sum of electronic and thermal Free Energies -937.650929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2604 0.0095 0.4055 2.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9011 -94.6166 -96.6761 -1.3087 -2.7279 -0.5028

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