GENERAL INFO

Title: 000211442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O5S
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: -1275.42105499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9124 4.8258 -0.1770 5.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0494 -120.7462 -121.9729 -2.4548 10.1856 -2.0587

JOB |

Energies

Energy Value Units
SCF Done: -1275.42105639 Eh
Zero-point correction 0.307116 Eh
Thermal correction to Energy 0.328314 Eh
Thermal correction to Enthalpy 0.329258 Eh
Thermal correction to Gibbs Free Energy 0.253206 Eh
Sum of electronic and zero-point Energies -1275.113940 Eh
Sum of electronic and thermal Energies -1275.092742 Eh
Sum of electronic and thermal Enthalpies -1275.091798 Eh
Sum of electronic and thermal Free Energies -1275.167850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7279 -4.6130 1.6464 5.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8644 -122.6018 -120.8425 -2.1551 -10.0292 -1.3416

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