GENERAL INFO

Title: 000208601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 1 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: -1024.27392951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1847 -0.1807 0.7611 1.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5663 -101.7310 -88.5382 -0.1444 -0.1268 -0.8512

JOB |

Energies

Energy Value Units
SCF Done: -1024.27391029 Eh
Zero-point correction 0.197664 Eh
Thermal correction to Energy 0.211809 Eh
Thermal correction to Enthalpy 0.212753 Eh
Thermal correction to Gibbs Free Energy 0.151974 Eh
Sum of electronic and zero-point Energies -1024.076246 Eh
Sum of electronic and thermal Energies -1024.062102 Eh
Sum of electronic and thermal Enthalpies -1024.061158 Eh
Sum of electronic and thermal Free Energies -1024.121937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1917 -0.0431 -0.7694 1.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3740 -101.6913 -88.5578 0.8879 -0.0864 -0.4946

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