GENERAL INFO

Title: 000262754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO7S
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: -1559.70442442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0129 4.5544 2.9036 5.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4778 -136.2609 -138.1902 11.1339 2.7196 -3.6714

JOB |

Energies

Energy Value Units
SCF Done: -1559.70449118 Eh
Zero-point correction 0.305665 Eh
Thermal correction to Energy 0.330721 Eh
Thermal correction to Enthalpy 0.331665 Eh
Thermal correction to Gibbs Free Energy 0.244494 Eh
Sum of electronic and zero-point Energies -1559.398827 Eh
Sum of electronic and thermal Energies -1559.373771 Eh
Sum of electronic and thermal Enthalpies -1559.372826 Eh
Sum of electronic and thermal Free Energies -1559.459997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9364 5.0880 1.8936 5.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1082 -138.1866 -135.9492 10.2172 1.3742 -3.8898

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