GENERAL INFO

Title: 000226975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O3S
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: -1214.85624906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6966 2.7453 5.0705 6.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1085 -117.5561 -117.4039 -25.9408 8.3157 -3.2583

JOB |

Energies

Energy Value Units
SCF Done: -1214.85622163 Eh
Zero-point correction 0.249785 Eh
Thermal correction to Energy 0.269060 Eh
Thermal correction to Enthalpy 0.270004 Eh
Thermal correction to Gibbs Free Energy 0.199205 Eh
Sum of electronic and zero-point Energies -1214.606437 Eh
Sum of electronic and thermal Energies -1214.587161 Eh
Sum of electronic and thermal Enthalpies -1214.586217 Eh
Sum of electronic and thermal Free Energies -1214.657016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9022 3.3317 -5.2334 6.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5174 -126.5118 -117.4778 17.8249 9.6200 2.4399

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