GENERAL INFO

Title: 000277901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O2S
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: -1085.60395352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8553 3.3158 -3.9891 5.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2313 -104.6556 -110.3339 -9.7783 6.6756 6.2064

JOB |

Energies

Energy Value Units
SCF Done: -1085.60398790 Eh
Zero-point correction 0.252378 Eh
Thermal correction to Energy 0.270392 Eh
Thermal correction to Enthalpy 0.271336 Eh
Thermal correction to Gibbs Free Energy 0.203908 Eh
Sum of electronic and zero-point Energies -1085.351610 Eh
Sum of electronic and thermal Energies -1085.333596 Eh
Sum of electronic and thermal Enthalpies -1085.332652 Eh
Sum of electronic and thermal Free Energies -1085.400080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7377 3.5257 3.8598 5.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2295 -104.7029 -109.5544 10.2649 5.1228 -6.3726

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