GENERAL INFO

Title: 000206185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3OS
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: -1063.56651192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2578 0.8317 0.0203 0.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1992 -108.9408 -99.5689 -5.1597 -0.1258 -0.1380

JOB |

Energies

Energy Value Units
SCF Done: -1063.56646062 Eh
Zero-point correction 0.227221 Eh
Thermal correction to Energy 0.241222 Eh
Thermal correction to Enthalpy 0.242166 Eh
Thermal correction to Gibbs Free Energy 0.186767 Eh
Sum of electronic and zero-point Energies -1063.339239 Eh
Sum of electronic and thermal Energies -1063.325239 Eh
Sum of electronic and thermal Enthalpies -1063.324295 Eh
Sum of electronic and thermal Free Energies -1063.379694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2292 0.8400 0.0154 0.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9034 -109.0623 -99.5672 -4.2525 -0.0917 -0.0815

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