GENERAL INFO

Title: 000246296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O2S
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: -1050.08249162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0171 0.2348 0.0071 0.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0426 -102.9479 -94.9769 -0.0742 2.5596 -0.1476

JOB |

Energies

Energy Value Units
SCF Done: -1050.08249263 Eh
Zero-point correction 0.299864 Eh
Thermal correction to Energy 0.315399 Eh
Thermal correction to Enthalpy 0.316343 Eh
Thermal correction to Gibbs Free Energy 0.255295 Eh
Sum of electronic and zero-point Energies -1049.782629 Eh
Sum of electronic and thermal Energies -1049.767094 Eh
Sum of electronic and thermal Enthalpies -1049.766150 Eh
Sum of electronic and thermal Free Energies -1049.827198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0172 -0.2347 0.0037 0.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2074 -102.8796 -94.8095 -0.0233 -1.7496 0.0118

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