GENERAL INFO

Title: 000235528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O2S
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: -1008.33920843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8930 0.8595 5.3313 8.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9615 -84.3695 -97.8896 -5.6100 12.9513 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1008.33923022 Eh
Zero-point correction 0.219823 Eh
Thermal correction to Energy 0.235870 Eh
Thermal correction to Enthalpy 0.236814 Eh
Thermal correction to Gibbs Free Energy 0.177099 Eh
Sum of electronic and zero-point Energies -1008.119407 Eh
Sum of electronic and thermal Energies -1008.103360 Eh
Sum of electronic and thermal Enthalpies -1008.102416 Eh
Sum of electronic and thermal Free Energies -1008.162132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8623 0.6840 5.3957 8.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3049 -84.2847 -98.0373 -6.0617 11.5897 0.2896

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