GENERAL INFO

Title: 000290757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO7S
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: -1404.92762144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7884 -0.5764 2.0387 2.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4626 -123.2999 -120.1560 0.0628 -5.0457 3.1958

JOB |

Energies

Energy Value Units
SCF Done: -1404.92762820 Eh
Zero-point correction 0.236516 Eh
Thermal correction to Energy 0.257354 Eh
Thermal correction to Enthalpy 0.258298 Eh
Thermal correction to Gibbs Free Energy 0.183135 Eh
Sum of electronic and zero-point Energies -1404.691112 Eh
Sum of electronic and thermal Energies -1404.670274 Eh
Sum of electronic and thermal Enthalpies -1404.669330 Eh
Sum of electronic and thermal Free Energies -1404.744493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0031 1.9069 -0.1890 2.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0510 -122.6372 -120.9594 -4.9848 2.1108 -3.4757

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