GENERAL INFO

Title: 000291553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O2S
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: -1137.34333347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6696 -4.0468 0.4097 6.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9195 -112.8016 -103.3547 -8.7377 2.8846 -10.7536

JOB |

Energies

Energy Value Units
SCF Done: -1137.34331672 Eh
Zero-point correction 0.204623 Eh
Thermal correction to Energy 0.220788 Eh
Thermal correction to Enthalpy 0.221732 Eh
Thermal correction to Gibbs Free Energy 0.159645 Eh
Sum of electronic and zero-point Energies -1137.138694 Eh
Sum of electronic and thermal Energies -1137.122529 Eh
Sum of electronic and thermal Enthalpies -1137.121584 Eh
Sum of electronic and thermal Free Energies -1137.183672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1786 4.2952 -1.8516 6.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2118 -101.1251 -117.1243 -2.9155 3.7973 9.2486

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