GENERAL INFO

Title: 000289292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O2S
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: -1138.44179736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9106 4.8676 -2.2147 5.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0799 -115.8664 -107.4869 -10.9538 -14.5771 -3.2626

JOB |

Energies

Energy Value Units
SCF Done: -1138.44180268 Eh
Zero-point correction 0.228420 Eh
Thermal correction to Energy 0.243455 Eh
Thermal correction to Enthalpy 0.244399 Eh
Thermal correction to Gibbs Free Energy 0.184117 Eh
Sum of electronic and zero-point Energies -1138.213382 Eh
Sum of electronic and thermal Energies -1138.198348 Eh
Sum of electronic and thermal Enthalpies -1138.197404 Eh
Sum of electronic and thermal Free Energies -1138.257686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8111 -3.8339 -3.7507 5.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4775 -117.0057 -107.9059 -14.5649 9.3878 0.8882

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