GENERAL INFO

Title: 000282081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O3S
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: -1200.04141441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9072 8.1645 2.1898 8.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3180 -133.8585 -117.7247 13.1598 -2.8325 3.1136

JOB |

Energies

Energy Value Units
SCF Done: -1200.04134906 Eh
Zero-point correction 0.283922 Eh
Thermal correction to Energy 0.303018 Eh
Thermal correction to Enthalpy 0.303962 Eh
Thermal correction to Gibbs Free Energy 0.235760 Eh
Sum of electronic and zero-point Energies -1199.757427 Eh
Sum of electronic and thermal Energies -1199.738331 Eh
Sum of electronic and thermal Enthalpies -1199.737387 Eh
Sum of electronic and thermal Free Energies -1199.805589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9448 7.8226 1.7768 8.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2980 -124.8974 -116.8531 16.2465 -6.3876 1.6155

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