GENERAL INFO

Title: 000247775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24N2S
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: -902.192837537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2324 1.9848 -0.2133 2.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6220 -94.5353 -89.8508 -4.1715 3.0485 0.9406

JOB |

Energies

Energy Value Units
SCF Done: -902.192806512 Eh
Zero-point correction 0.329927 Eh
Thermal correction to Energy 0.348269 Eh
Thermal correction to Enthalpy 0.349213 Eh
Thermal correction to Gibbs Free Energy 0.279431 Eh
Sum of electronic and zero-point Energies -901.862880 Eh
Sum of electronic and thermal Energies -901.844537 Eh
Sum of electronic and thermal Enthalpies -901.843593 Eh
Sum of electronic and thermal Free Energies -901.913376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2239 1.9718 0.3424 2.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5993 -94.1565 -90.0364 3.8666 3.2324 -1.2599

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