GENERAL INFO

Title: 000224939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O2S
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: -1124.89218114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8997 -2.5344 4.0105 4.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0547 -108.6921 -119.1263 4.2406 -3.6020 8.2569

JOB |

Energies

Energy Value Units
SCF Done: -1124.89219473 Eh
Zero-point correction 0.284101 Eh
Thermal correction to Energy 0.301860 Eh
Thermal correction to Enthalpy 0.302804 Eh
Thermal correction to Gibbs Free Energy 0.237452 Eh
Sum of electronic and zero-point Energies -1124.608093 Eh
Sum of electronic and thermal Energies -1124.590335 Eh
Sum of electronic and thermal Enthalpies -1124.589391 Eh
Sum of electronic and thermal Free Energies -1124.654743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9333 2.5731 -3.9780 4.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2422 -108.8045 -118.5786 -3.4793 2.8733 8.1417

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