GENERAL INFO

Title: 000295841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3S
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: -873.022589043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2686 -2.0972 -0.1962 3.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7290 -81.6661 -79.8930 2.8110 -2.4241 0.2148

JOB |

Energies

Energy Value Units
SCF Done: -873.022565105 Eh
Zero-point correction 0.180051 Eh
Thermal correction to Energy 0.192819 Eh
Thermal correction to Enthalpy 0.193763 Eh
Thermal correction to Gibbs Free Energy 0.138942 Eh
Sum of electronic and zero-point Energies -872.842514 Eh
Sum of electronic and thermal Energies -872.829747 Eh
Sum of electronic and thermal Enthalpies -872.828802 Eh
Sum of electronic and thermal Free Energies -872.883623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5986 1.4637 -0.1816 3.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6128 -78.6851 -79.5428 3.5322 2.9799 0.8491

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