GENERAL INFO

Title: 000269956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO9S2
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: -1918.53801499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6757 3.1196 -6.1091 9.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6451 -144.0434 -151.8756 12.8480 7.6214 -3.4000

JOB |

Energies

Energy Value Units
SCF Done: -1918.53785551 Eh
Zero-point correction 0.303983 Eh
Thermal correction to Energy 0.330701 Eh
Thermal correction to Enthalpy 0.331646 Eh
Thermal correction to Gibbs Free Energy 0.244670 Eh
Sum of electronic and zero-point Energies -1918.233872 Eh
Sum of electronic and thermal Energies -1918.207154 Eh
Sum of electronic and thermal Enthalpies -1918.206210 Eh
Sum of electronic and thermal Free Energies -1918.293186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1068 5.0365 3.9668 9.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5464 -143.2734 -154.0803 -6.6389 10.8614 0.7815

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