GENERAL INFO

Title: 000190724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114159
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: -1024.30683030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5474 -6.6131 0.2718 6.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2493 -94.4684 -99.3403 12.0508 -3.3343 1.6128

JOB |

Energies

Energy Value Units
SCF Done: -1024.30682233 Eh
Zero-point correction 0.197109 Eh
Thermal correction to Energy 0.211591 Eh
Thermal correction to Enthalpy 0.212535 Eh
Thermal correction to Gibbs Free Energy 0.153986 Eh
Sum of electronic and zero-point Energies -1024.109714 Eh
Sum of electronic and thermal Energies -1024.095232 Eh
Sum of electronic and thermal Enthalpies -1024.094287 Eh
Sum of electronic and thermal Free Energies -1024.152836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0916 6.3082 2.0760 6.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4534 -94.6837 -100.1219 7.9300 6.8484 -1.1913

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