GENERAL INFO

Title: 000227727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O2S4
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: -2244.05324892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0859 -0.0010 0.0578 0.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1859 -134.0257 -136.9524 -3.8868 45.3174 4.0507

JOB |

Energies

Energy Value Units
SCF Done: -2244.05312839 Eh
Zero-point correction 0.296530 Eh
Thermal correction to Energy 0.321489 Eh
Thermal correction to Enthalpy 0.322433 Eh
Thermal correction to Gibbs Free Energy 0.234331 Eh
Sum of electronic and zero-point Energies -2243.756598 Eh
Sum of electronic and thermal Energies -2243.731640 Eh
Sum of electronic and thermal Enthalpies -2243.730695 Eh
Sum of electronic and thermal Free Energies -2243.818797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0983 -0.0320 0.0048 0.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5996 -157.5136 -133.0570 -24.0614 1.7561 -2.0129

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