GENERAL INFO

Title: 000292427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O3S
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: -1125.32173744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1128 2.8366 -5.7951 6.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1589 -106.5382 -99.8974 3.3630 -0.6226 1.6347

JOB |

Energies

Energy Value Units
SCF Done: -1125.32159109 Eh
Zero-point correction 0.298786 Eh
Thermal correction to Energy 0.319044 Eh
Thermal correction to Enthalpy 0.319988 Eh
Thermal correction to Gibbs Free Energy 0.246677 Eh
Sum of electronic and zero-point Energies -1125.022805 Eh
Sum of electronic and thermal Energies -1125.002547 Eh
Sum of electronic and thermal Enthalpies -1125.001603 Eh
Sum of electronic and thermal Free Energies -1125.074914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3207 -0.1223 6.4115 6.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8489 -104.7421 -104.0695 -2.4722 0.3328 2.6217

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