GENERAL INFO

Title: 000251428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO5S2
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: -1616.78665959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9154 -0.3681 1.8195 3.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3794 -143.0169 -133.3947 -12.9623 16.9462 -5.0094

JOB |

Energies

Energy Value Units
SCF Done: -1616.78652474 Eh
Zero-point correction 0.268877 Eh
Thermal correction to Energy 0.287840 Eh
Thermal correction to Enthalpy 0.288785 Eh
Thermal correction to Gibbs Free Energy 0.220861 Eh
Sum of electronic and zero-point Energies -1616.517648 Eh
Sum of electronic and thermal Energies -1616.498684 Eh
Sum of electronic and thermal Enthalpies -1616.497740 Eh
Sum of electronic and thermal Free Energies -1616.565664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0639 0.1261 1.5948 3.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9205 -143.9247 -128.1126 -10.8635 -19.0762 4.7474

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