GENERAL INFO

Title: 000243921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO6S2
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: -1726.64661577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8564 3.2360 -2.2714 4.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6407 -173.2986 -117.7099 -0.7223 -1.2888 6.4000

JOB |

Energies

Energy Value Units
SCF Done: -1726.64659604 Eh
Zero-point correction 0.212218 Eh
Thermal correction to Energy 0.232885 Eh
Thermal correction to Enthalpy 0.233830 Eh
Thermal correction to Gibbs Free Energy 0.158080 Eh
Sum of electronic and zero-point Energies -1726.434378 Eh
Sum of electronic and thermal Energies -1726.413711 Eh
Sum of electronic and thermal Enthalpies -1726.412766 Eh
Sum of electronic and thermal Free Energies -1726.488516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6255 1.3703 1.1590 4.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2780 -142.9120 -119.4025 -2.1155 8.8740 5.2670

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