GENERAL INFO

Title: 000295696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O3S
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: -1254.28370063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0337 -1.7400 -0.0551 2.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2780 -137.8946 -117.2961 15.5283 8.3913 -3.4783

JOB |

Energies

Energy Value Units
SCF Done: -1254.28377804 Eh
Zero-point correction 0.284339 Eh
Thermal correction to Energy 0.303706 Eh
Thermal correction to Enthalpy 0.304650 Eh
Thermal correction to Gibbs Free Energy 0.235057 Eh
Sum of electronic and zero-point Energies -1253.999439 Eh
Sum of electronic and thermal Energies -1253.980072 Eh
Sum of electronic and thermal Enthalpies -1253.979128 Eh
Sum of electronic and thermal Free Energies -1254.048721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1895 1.6371 0.0454 2.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7458 -134.8165 -118.3223 -18.8026 -5.3258 -3.1345

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