GENERAL INFO

Title: 000224671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130802
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: -1049.97489378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 4.7842 -0.0008 4.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6491 -110.3038 -102.6789 -0.0010 0.9736 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1049.97497029 Eh
Zero-point correction 0.298167 Eh
Thermal correction to Energy 0.314010 Eh
Thermal correction to Enthalpy 0.314954 Eh
Thermal correction to Gibbs Free Energy 0.254632 Eh
Sum of electronic and zero-point Energies -1049.676803 Eh
Sum of electronic and thermal Energies -1049.660960 Eh
Sum of electronic and thermal Enthalpies -1049.660016 Eh
Sum of electronic and thermal Free Energies -1049.720338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.7843 0.0000 4.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6099 -109.7207 -102.7167 0.0000 -0.3178 0.0001

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