GENERAL INFO

Title: 000113669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 3 S 1
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: -876.574903712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9284 -0.9943 2.8393 3.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5919 -86.9827 -77.0328 -1.5706 -1.4892 0.7003

JOB |

Energies

Energy Value Units
SCF Done: -876.574857039 Eh
Zero-point correction 0.244878 Eh
Thermal correction to Energy 0.260255 Eh
Thermal correction to Enthalpy 0.261200 Eh
Thermal correction to Gibbs Free Energy 0.201249 Eh
Sum of electronic and zero-point Energies -876.329979 Eh
Sum of electronic and thermal Energies -876.314602 Eh
Sum of electronic and thermal Enthalpies -876.313657 Eh
Sum of electronic and thermal Free Energies -876.373608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1196 1.4925 2.4606 3.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0276 -86.4947 -76.3087 -2.4003 2.7840 0.5856

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